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IFLAB-ZINC04032996

MMsINC code: MMs02008141

Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)C(CC)CC
InChI:   InChI=1/C18H20N4O/c1-3-13(4-2)17(23)20-15-8-5-7-14(11-15)16-12-22-10-6-9-19-18(22)21-16/h5-13H,3-4H2,1-2H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=84.5554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -5.10171  SlogP: 4.1114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394252  Sterimol/B1: 2.4164  Sterimol/B2: 4.01285  Sterimol/B3: 5.29526
  Sterimol/B4: 6.09279  Sterimol/L: 18.8907 
 
 Surface and Volume Properties
  Accessible surface: 572.23  Positive charged surface: 364.53  Negative charged surface: 207.699  Volume: 308.875
  Hydrophobic surface: 413.537  Hydrophilic surface: 158.693
 
 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.