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CHEMDIV-ZINC02715323

 MMsINC code: MMs00885486
Type: Neutral
Formula: C24H22ClN3O
SMILES:   Clc1ccc(cc1)C(=O)NCCCc1nc2c(n1Cc1ccccc1)cccc2
InChI:   InChI=1/C24H22ClN3O/c25-20-14-12-19(13-15-20)24(29)26-16-6-11-23-27-21-9-4-5-10-22(21)28(23)17-18-7-2-1-3-8-18/h1-5,7-10,12-15H,6,11,16-17H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.913 g/mol  logS: -6.20987  SlogP: 5.36697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544416  Sterimol/B1: 2.45251  Sterimol/B2: 3.66202  Sterimol/B3: 3.80728
  Sterimol/B4: 9.87808  Sterimol/L: 19.6941 
 
 Surface and Volume Properties
  Accessible surface: 701.402  Positive charged surface: 369.17  Negative charged surface: 332.233  Volume: 391.625
  Hydrophobic surface: 625.403  Hydrophilic surface: 75.999
 
 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
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Ions/Tautomers related molecules: no related molecules available.