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ENAMINE-ZINC03343211

 MMsINC code: MMs01384439
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2987 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: 0.171866  Sterimol/B1: 3.11254  Sterimol/B2: 3.45066  Sterimol/B3: 5.96765
  Sterimol/B4: 9.52639  Sterimol/L: 15.1383 
 
 Surface and Volume Properties
  Accessible surface: 657.034  Positive charged surface: 358.914  Negative charged surface: 294.087  Volume: 361.75
  Hydrophobic surface: 532.643  Hydrophilic surface: 124.391
 
 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.