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COMGENEX-ZINC06872416

 MMsINC code: MMs01219361
Type: Neutral
Formula: C21H25ClN2O3
SMILES:   Clc1oc(cc1)C1=NOC(C1)CN(Cc1ccccc1)C(=O)CC(C)(C)C
InChI:   InChI=1/C21H25ClN2O3/c1-21(2,3)12-20(25)24(13-15-7-5-4-6-8-15)14-16-11-17(23-27-16)18-9-10-19(22)26-18/h4-10,16H,11-14H2,1-3H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=84.8282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.895 g/mol  logS: -6.33449  SlogP: 5.1574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101783  Sterimol/B1: 2.69351  Sterimol/B2: 3.23883  Sterimol/B3: 5.63036
  Sterimol/B4: 9.59334  Sterimol/L: 16.4874 
 
 Surface and Volume Properties
  Accessible surface: 662.432  Positive charged surface: 361.6  Negative charged surface: 300.833  Volume: 376.125
  Hydrophobic surface: 541.671  Hydrophilic surface: 120.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.