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


CHEMDIV-ZINC06913605

 MMsINC code: MMs01060169
Type: Neutral
Formula: C24H28ClN3O
SMILES:   Clc1ccc(cc1)Cn1c2c(cc(cc2)C(=O)NCCN2CCCC2)c(C)c1C
InChI:   InChI=1/C24H28ClN3O/c1-17-18(2)28(16-19-5-8-21(25)9-6-19)23-10-7-20(15-22(17)23)24(29)26-11-14-27-12-3-4-13-27/h5-10,15H,3-4,11-14,16H2,1-2H3,(H,26,29)

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)=77.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.961 g/mol  logS: -5.14124  SlogP: 5.05184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436061  Sterimol/B1: 2.29364  Sterimol/B2: 3.70438  Sterimol/B3: 4.69043
  Sterimol/B4: 10.5165  Sterimol/L: 19.5315 
 
 Surface and Volume Properties
  Accessible surface: 717.4  Positive charged surface: 443.77  Negative charged surface: 267.824  Volume: 408.75
  Hydrophobic surface: 655.191  Hydrophilic surface: 62.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01060170
CHEMDIV-ZINC06913605