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ASINEX-ZINC00061478

 MMsINC code: MMs00067079
Type: Neutral
Formula: C21H20N4O
SMILES:   O=C1N(CCc2ccccc2)C(=Nc2n(ncc12)-c1ccccc1)CC
InChI:   InChI=1/C21H20N4O/c1-2-19-23-20-18(15-22-25(20)17-11-7-4-8-12-17)21(26)24(19)14-13-16-9-5-3-6-10-16/h3-12,15H,2,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -4.58913  SlogP: 4.01077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239069  Sterimol/B1: 2.48467  Sterimol/B2: 2.52858  Sterimol/B3: 3.49338
  Sterimol/B4: 8.51336  Sterimol/L: 18.7294 
 
 Surface and Volume Properties
  Accessible surface: 607.141  Positive charged surface: 354.031  Negative charged surface: 253.11  Volume: 341.125
  Hydrophobic surface: 532.141  Hydrophilic surface: 75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.