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ASINEX-ZINC04384552

 MMsINC code: MMs00329310
Type: Neutral
Formula: C22H19ClN4O2
SMILES:   Clc1ccc(NCC(O)CN2C=3N(c4c2cccc4)C(=O)C=C(C)C=3C#N)cc1
InChI:   InChI=1/C22H19ClN4O2/c1-14-10-21(29)27-20-5-3-2-4-19(20)26(22(27)18(14)11-24)13-17(28)12-25-16-8-6-15(23)7-9-16/h2-10,17,25,28H,12-13H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=135.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.873 g/mol  logS: -5.67913  SlogP: 3.66108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602467  Sterimol/B1: 1.99366  Sterimol/B2: 3.49717  Sterimol/B3: 4.08003
  Sterimol/B4: 10.8274  Sterimol/L: 18.3608 
 
 Surface and Volume Properties
  Accessible surface: 644.604  Positive charged surface: 329.662  Negative charged surface: 314.942  Volume: 373.125
  Hydrophobic surface: 508.458  Hydrophilic surface: 136.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.