logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC04944124

 MMsINC code: MMs00408841
Type: Neutral
Formula: C24H24ClN3O2
SMILES:   Clc1ccc(cc1)C1C2=C(N=C(C)C1C(=O)Nc1ncc(cc1)C)CC(CC2=O)C
InChI:   InChI=1/C24H24ClN3O2/c1-13-4-9-20(26-12-13)28-24(30)21-15(3)27-18-10-14(2)11-19(29)23(18)22(21)16-5-7-17(25)8-6-16/h4-9,12,14,21-22H,10-11H2,1-3H3,(H,26,28,30)/t14-,21+,22-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=81.3746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.928 g/mol  logS: -5.11956  SlogP: 5.10952  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154619  Sterimol/B1: 3.66642  Sterimol/B2: 5.49485  Sterimol/B3: 6.03352
  Sterimol/B4: 6.13212  Sterimol/L: 18.039 
 
 Surface and Volume Properties
  Accessible surface: 684.492  Positive charged surface: 412.07  Negative charged surface: 272.422  Volume: 397.125
  Hydrophobic surface: 590.839  Hydrophilic surface: 93.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00408846
ASINEX-ZINC04944124


MMs00408843
ASINEX-ZINC04944124


MMs00408844
ASINEX-ZINC04944124


MMs00408845
ASINEX-ZINC04944124


MMs00408842
ASINEX-ZINC04944124