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COMGENEX-ZINC06870170

 MMsINC code: MMs01218275
Type: Neutral
Formula: C19H19ClN2O3
SMILES:   Clc1oc(cc1)C1=NOC(C1)CN(C(=O)C1CC1)Cc1ccccc1
InChI:   InChI=1/C19H19ClN2O3/c20-18-9-8-17(24-18)16-10-15(25-21-16)12-22(19(23)14-6-7-14)11-13-4-2-1-3-5-13/h1-5,8-9,14-15H,6-7,10-12H2/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=75.8719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.825 g/mol  logS: -4.88856  SlogP: 4.1312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916347  Sterimol/B1: 2.24344  Sterimol/B2: 3.08115  Sterimol/B3: 5.14987
  Sterimol/B4: 8.51338  Sterimol/L: 16.7864 
 
 Surface and Volume Properties
  Accessible surface: 605.03  Positive charged surface: 314.001  Negative charged surface: 291.029  Volume: 334.625
  Hydrophobic surface: 490.425  Hydrophilic surface: 114.605
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.