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COMGENEX-ZINC06663647

 MMsINC code: MMs01176787
Type: Neutral
Formula: C23H21ClN2O2
SMILES:   Clc1ccc(cc1)C(=O)NC(C(=O)Nc1ccccc1Cc1ccccc1)C
InChI:   InChI=1/C23H21ClN2O2/c1-16(25-23(28)18-11-13-20(24)14-12-18)22(27)26-21-10-6-5-9-19(21)15-17-7-3-2-4-8-17/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)=118.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.886 g/mol  logS: -6.39187  SlogP: 4.68777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817971  Sterimol/B1: 3.01522  Sterimol/B2: 3.78992  Sterimol/B3: 4.89715
  Sterimol/B4: 7.73073  Sterimol/L: 18.1534 
 
 Surface and Volume Properties
  Accessible surface: 650.14  Positive charged surface: 319.765  Negative charged surface: 330.375  Volume: 376.125
  Hydrophobic surface: 576.107  Hydrophilic surface: 74.033
 
 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.