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ASINEX-ZINC04965848

MMsINC code: MMs00414781

Type: Neutral
Formula: C18H22N4O
SMILES:   O=C(Nc1ccc(cc1)CC)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C18H22N4O/c1-2-14-4-6-16(7-5-14)21-17(23)15-8-12-22(13-9-15)18-19-10-3-11-20-18/h3-7,10-11,15H,2,8-9,12-13H2,1H3,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=76.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -4.11132  SlogP: 2.89407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417515  Sterimol/B1: 2.64658  Sterimol/B2: 3.02417  Sterimol/B3: 4.89881
  Sterimol/B4: 5.09598  Sterimol/L: 20.148 
 
 Surface and Volume Properties
  Accessible surface: 586.167  Positive charged surface: 438.527  Negative charged surface: 147.64  Volume: 314.125
  Hydrophobic surface: 496.023  Hydrophilic surface: 90.144
 
 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.