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ENAMINE-ZINC05937954

 MMsINC code: MMs01646967
Type: Neutral
Formula: C21H23Cl2N3O
SMILES:   Clc1cccc(Cl)c1CC(=O)Nc1n(c(C)c(C)c1C#N)C1CCCCC1
InChI:   InChI=1/C21H23Cl2N3O/c1-13-14(2)26(15-7-4-3-5-8-15)21(17(13)12-24)25-20(27)11-16-18(22)9-6-10-19(16)23/h6,9-10,15H,3-5,7-8,11H2,1-2H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=91.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.341 g/mol  logS: -5.82934  SlogP: 6.06529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106762  Sterimol/B1: 1.97563  Sterimol/B2: 4.02884  Sterimol/B3: 4.92544
  Sterimol/B4: 10.234  Sterimol/L: 15.0119 
 
 Surface and Volume Properties
  Accessible surface: 632.038  Positive charged surface: 348.223  Negative charged surface: 283.815  Volume: 375.375
  Hydrophobic surface: 572.178  Hydrophilic surface: 59.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.