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COMGENEX-ZINC04594466

 MMsINC code: MMs01151281
Type: Neutral
Formula: C24H23ClN2O2
SMILES:   Clc1ccc(cc1)C(=O)NC(Cc1ccccc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C24H23ClN2O2/c25-21-13-11-20(12-14-21)23(28)27-22(17-19-9-5-2-6-10-19)24(29)26-16-15-18-7-3-1-4-8-18/h1-14,22H,15-17H2,(H,26,29)(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.913 g/mol  logS: -6.09661  SlogP: 4.03994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471698  Sterimol/B1: 3.55625  Sterimol/B2: 3.83522  Sterimol/B3: 5.53736
  Sterimol/B4: 7.35652  Sterimol/L: 19.7756 
 
 Surface and Volume Properties
  Accessible surface: 700.19  Positive charged surface: 372.881  Negative charged surface: 327.309  Volume: 394.25
  Hydrophobic surface: 639.825  Hydrophilic surface: 60.365
 
 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.