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ASINEX-ZINC04964452

 MMsINC code: MMs00413903
Type: Neutral
Formula: C21H19ClN4O
SMILES:   Clc1cc(ccc1)C(=O)NCCNc1nc2c(cc1C#N)c(cc(c2)C)C
InChI:   InChI=1/C21H19ClN4O/c1-13-8-14(2)18-11-16(12-23)20(26-19(18)9-13)24-6-7-25-21(27)15-4-3-5-17(22)10-15/h3-5,8-11H,6-7H2,1-2H3,(H,24,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=84.0141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.863 g/mol  logS: -6.05467  SlogP: 4.21862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00557263  Sterimol/B1: 2.19602  Sterimol/B2: 2.51199  Sterimol/B3: 2.51383
  Sterimol/B4: 10.5191  Sterimol/L: 19.508 
 
 Surface and Volume Properties
  Accessible surface: 676.9  Positive charged surface: 360.641  Negative charged surface: 310.948  Volume: 359.5
  Hydrophobic surface: 529.575  Hydrophilic surface: 147.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.