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AURORAFEINCHEMIE-ZINC06025659

 MMsINC code: MMs00476689
Type: Neutral
Formula: C23H20ClN3O
SMILES:   Clc1ccc(cc1)CC(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H20ClN3O/c24-18-12-10-17(11-13-18)15-22(28)25-21(14-16-6-2-1-3-7-16)23-26-19-8-4-5-9-20(19)27-23/h1-13,21H,14-15H2,(H,25,28)(H,26,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.886 g/mol  logS: -6.17556  SlogP: 4.95444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103109  Sterimol/B1: 2.14089  Sterimol/B2: 3.70055  Sterimol/B3: 3.71292
  Sterimol/B4: 12.6907  Sterimol/L: 15.3349 
 
 Surface and Volume Properties
  Accessible surface: 674.557  Positive charged surface: 348.736  Negative charged surface: 325.821  Volume: 372.5
  Hydrophobic surface: 623.589  Hydrophilic surface: 50.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.