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ENAMINE-ZINC05437696

 MMsINC code: MMs01612457
Type: Neutral
Formula: C23H21ClN2O3
SMILES:   Clc1cc(NC(=O)C(Oc2ccccc2C(=O)NCc2ccccc2)C)ccc1
InChI:   InChI=1/C23H21ClN2O3/c1-16(22(27)26-19-11-7-10-18(24)14-19)29-21-13-6-5-12-20(21)23(28)25-15-17-8-3-2-4-9-17/h2-14,16H,15H2,1H3,(H,25,28)(H,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.885 g/mol  logS: -6.40722  SlogP: 4.9424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464213  Sterimol/B1: 2.38066  Sterimol/B2: 4.3156  Sterimol/B3: 4.92108
  Sterimol/B4: 7.71558  Sterimol/L: 21.3044 
 
 Surface and Volume Properties
  Accessible surface: 705.052  Positive charged surface: 374.6  Negative charged surface: 330.452  Volume: 383.25
  Hydrophobic surface: 613.272  Hydrophilic surface: 91.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.