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COMGENEX-ZINC06776152

 MMsINC code: MMs01208364
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc2N(CC(=O)NC(C)c3ccccc3)C(=O)N(CCC)C(=O)c2cc1
InChI:   InChI=1/C21H22ClN3O3/c1-3-11-24-20(27)17-10-9-16(22)12-18(17)25(21(24)28)13-19(26)23-14(2)15-7-5-4-6-8-15/h4-10,12,14H,3,11,13H2,1-2H3,(H,23,26)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -5.25687  SlogP: 4.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623654  Sterimol/B1: 2.37637  Sterimol/B2: 3.59988  Sterimol/B3: 3.92608
  Sterimol/B4: 10.194  Sterimol/L: 17.9289 
 
 Surface and Volume Properties
  Accessible surface: 666.128  Positive charged surface: 372.028  Negative charged surface: 294.1  Volume: 373.25
  Hydrophobic surface: 539.345  Hydrophilic surface: 126.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.