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ENAMINE-ZINC02652103

 MMsINC code: MMs01276107
Type: Neutral
Formula: C24H21ClN2O2
SMILES:   Clc1ccccc1C(=O)NC(CC(=O)N1CCc2c1cccc2)c1ccccc1
InChI:   InChI=1/C24H21ClN2O2/c25-20-12-6-5-11-19(20)24(29)26-21(17-8-2-1-3-9-17)16-23(28)27-15-14-18-10-4-7-13-22(18)27/h1-13,21H,14-16H2,(H,26,29)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.897 g/mol  logS: -5.98943  SlogP: 4.88597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125531  Sterimol/B1: 2.49029  Sterimol/B2: 3.72643  Sterimol/B3: 4.55005
  Sterimol/B4: 10.1134  Sterimol/L: 16.2864 
 
 Surface and Volume Properties
  Accessible surface: 675.141  Positive charged surface: 363.201  Negative charged surface: 311.941  Volume: 382.75
  Hydrophobic surface: 634.314  Hydrophilic surface: 40.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.