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ENAMINE-ZINC06083480

 MMsINC code: MMs01653601
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1n(nc(C)c1C(=O)NCCc1cc(OC)c(OC)cc1)-c1ccccc1
InChI:   InChI=1/C21H22ClN3O3/c1-14-19(20(22)25(24-14)16-7-5-4-6-8-16)21(26)23-12-11-15-9-10-17(27-2)18(13-15)28-3/h4-10,13H,11-12H2,1-3H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=115.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -4.97399  SlogP: 3.82379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206704  Sterimol/B1: 2.25761  Sterimol/B2: 3.348  Sterimol/B3: 3.61919
  Sterimol/B4: 7.99457  Sterimol/L: 21.1513 
 
 Surface and Volume Properties
  Accessible surface: 699.135  Positive charged surface: 438.084  Negative charged surface: 261.051  Volume: 377.25
  Hydrophobic surface: 632.523  Hydrophilic surface: 66.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.