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ENAMINE-ZINC03343212

 MMsINC code: MMs01384440
Type: Neutral
Formula: C21H21ClN2O3
SMILES:   Clc1ccccc1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC(C)C)=O
InChI:   InChI=1/C21H21ClN2O3/c1-13(2)27-21(26)19(24-20(25)16-8-3-5-9-17(16)22)11-14-12-23-18-10-6-4-7-15(14)18/h3-10,12-13,19,23H,11H2,1-2H3,(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.863 g/mol  logS: -5.44716  SlogP: 4.11397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13303  Sterimol/B1: 4.18284  Sterimol/B2: 4.50389  Sterimol/B3: 5.9234
  Sterimol/B4: 6.18841  Sterimol/L: 15.0354 
 
 Surface and Volume Properties
  Accessible surface: 633.073  Positive charged surface: 349.716  Negative charged surface: 280.178  Volume: 362
  Hydrophobic surface: 502.209  Hydrophilic surface: 130.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.