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ASINEX-ZINC02331518

MMsINC code: MMs00269230

Type: Neutral
Formula: C20H18N4O
SMILES:   O(C)c1ccccc1-n1c2c(nc1)cc(NCc1ncccc1)cc2
InChI:   InChI=1/C20H18N4O/c1-25-20-8-3-2-7-19(20)24-14-23-17-12-15(9-10-18(17)24)22-13-16-6-4-5-11-21-16/h2-12,14,22H,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -4.03197  SlogP: 4.3076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572047  Sterimol/B1: 2.02083  Sterimol/B2: 2.80943  Sterimol/B3: 4.4537
  Sterimol/B4: 7.08465  Sterimol/L: 18.6196 
 
 Surface and Volume Properties
  Accessible surface: 607.846  Positive charged surface: 411.998  Negative charged surface: 195.848  Volume: 325.875
  Hydrophobic surface: 545.246  Hydrophilic surface: 62.6
 
 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.