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


ASINEX-ZINC04811986

 MMsINC code: MMs00372054
Type: Tautomer
Formula: C24H23N3O3
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CCCn2ccnc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O3/c1-17-8-10-18(11-9-17)21-20(22(28)19-6-3-2-4-7-19)23(29)24(30)27(21)14-5-13-26-15-12-25-16-26/h2-4,6-12,15-16,21,28H,5,13-14H2,1H3/b22-20-/t21-/m1/s1

Download   format file 
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)=92.9319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.466 g/mol  logS: -4.83086  SlogP: 4.06542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153553  Sterimol/B1: 2.06117  Sterimol/B2: 3.03153  Sterimol/B3: 5.43261
  Sterimol/B4: 9.82193  Sterimol/L: 15.5693 
 
 Surface and Volume Properties
  Accessible surface: 631.522  Positive charged surface: 419.808  Negative charged surface: 211.714  Volume: 388.625
  Hydrophobic surface: 477.802  Hydrophilic surface: 153.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00372052
ASINEX-ZINC04811986