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CHEMBLOCK-ZINC01071014

 MMsINC code: MMs00513476
Type: Neutral
Formula: C23H20ClN3O
SMILES:   Clc1ccc(NC(=O)NCC(c2ccccc2)c2c3c([nH]c2)cccc3)cc1
InChI:   InChI=1/C23H20ClN3O/c24-17-10-12-18(13-11-17)27-23(28)26-14-20(16-6-2-1-3-7-16)21-15-25-22-9-5-4-8-19(21)22/h1-13,15,20,25H,14H2,(H2,26,27,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.886 g/mol  logS: -5.92421  SlogP: 5.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121435  Sterimol/B1: 2.56377  Sterimol/B2: 3.94235  Sterimol/B3: 4.35025
  Sterimol/B4: 9.21598  Sterimol/L: 19.0728 
 
 Surface and Volume Properties
  Accessible surface: 671.772  Positive charged surface: 343.716  Negative charged surface: 322.973  Volume: 368.75
  Hydrophobic surface: 576.017  Hydrophilic surface: 95.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.