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ASINEX-ZINC00060401

 MMsINC code: MMs00066877
Type: Neutral
Formula: C21H19N3O2
SMILES:   O=C(C(C(=O)C)=CNc1n(nc(c1)-c1ccccc1)-c1ccccc1)C
InChI:   InChI=1/C21H19N3O2/c1-15(25)19(16(2)26)14-22-21-13-20(17-9-5-3-6-10-17)23-24(21)18-11-7-4-8-12-18/h3-14,22H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -5.00127  SlogP: 4.0131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0251376  Sterimol/B1: 2.48103  Sterimol/B2: 3.00827  Sterimol/B3: 3.25577
  Sterimol/B4: 10.7875  Sterimol/L: 16.1402 
 
 Surface and Volume Properties
  Accessible surface: 613.805  Positive charged surface: 306.399  Negative charged surface: 307.406  Volume: 341
  Hydrophobic surface: 531.039  Hydrophilic surface: 82.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.