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ASINEX-ZINC00316074

 MMsINC code: MMs00117111
Type: Neutral
Formula: C20H18N4O
SMILES:   O=C1N(c2ccccc2C)C(=Nc2n(ncc12)-c1ccccc1)CC
InChI:   InChI=1/C20H18N4O/c1-3-18-22-19-16(13-21-24(19)15-10-5-4-6-11-15)20(25)23(18)17-12-8-7-9-14(17)2/h4-13H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -4.74409  SlogP: 4.28112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097108  Sterimol/B1: 2.48681  Sterimol/B2: 3.92254  Sterimol/B3: 4.25876
  Sterimol/B4: 8.4502  Sterimol/L: 16.4594 
 
 Surface and Volume Properties
  Accessible surface: 569.693  Positive charged surface: 327.414  Negative charged surface: 242.279  Volume: 323.75
  Hydrophobic surface: 502.363  Hydrophilic surface: 67.33
 
 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.