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ANALYTICONDISCOVERY-ZINC04237388

 MMsINC code: MMs00033354
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1ccc(cc1)C=1C=CC(=O)N2C=1C1CC(CN(C1)C(=O)c1ccncc1)C2
InChI:   InChI=1/C23H20ClN3O2/c24-19-3-1-16(2-4-19)20-5-6-21(28)27-13-15-11-18(22(20)27)14-26(12-15)23(29)17-7-9-25-10-8-17/h1-10,15,18H,11-14H2/t15-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -4.30353  SlogP: 3.6366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224085  Sterimol/B1: 3.0622  Sterimol/B2: 3.6025  Sterimol/B3: 5.67207
  Sterimol/B4: 6.38426  Sterimol/L: 16.4341 
 
 Surface and Volume Properties
  Accessible surface: 593.883  Positive charged surface: 362.669  Negative charged surface: 231.213  Volume: 369.625
  Hydrophobic surface: 525.744  Hydrophilic surface: 68.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.