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AURORAFEINCHEMIE-ZINC02635900

 MMsINC code: MMs00455262
Type: Neutral
Formula: C21H20ClN3O2
SMILES:   Clc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC1CC1
InChI:   InChI=1/C21H20ClN3O2/c22-17-7-3-1-6-16(17)20(26)25-19(21(27)24-14-9-10-14)11-13-12-23-18-8-4-2-5-15(13)18/h1-8,12,14,19,23H,9-11H2,(H,24,27)(H,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.863 g/mol  logS: -5.10952  SlogP: 3.44097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112578  Sterimol/B1: 2.23261  Sterimol/B2: 3.98589  Sterimol/B3: 6.18076
  Sterimol/B4: 8.04329  Sterimol/L: 14.8157 
 
 Surface and Volume Properties
  Accessible surface: 630.191  Positive charged surface: 341.832  Negative charged surface: 285.562  Volume: 357.375
  Hydrophobic surface: 487.906  Hydrophilic surface: 142.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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
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Ions/Tautomers related molecules: no related molecules available.