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ASINEX-ZINC04965935

MMsINC code: MMs00414846

Type: Neutral
Formula: C18H20N4O3
SMILES:   O1c2cc(NC(=O)C3CCN(CC3)c3nc(ccn3)C)ccc2OC1
InChI:   InChI=1/C18H20N4O3/c1-12-4-7-19-18(20-12)22-8-5-13(6-9-22)17(23)21-14-2-3-15-16(10-14)25-11-24-15/h2-4,7,10,13H,5-6,8-9,11H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.3143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -3.39067  SlogP: 2.36882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199659  Sterimol/B1: 2.28938  Sterimol/B2: 2.53389  Sterimol/B3: 3.56601
  Sterimol/B4: 6.69973  Sterimol/L: 19.4262 
 
 Surface and Volume Properties
  Accessible surface: 597.4  Positive charged surface: 441.418  Negative charged surface: 155.982  Volume: 316.875
  Hydrophobic surface: 478.351  Hydrophilic surface: 119.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.