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ENAMINE-ZINC06049675

 MMsINC code: MMs01651267
Type: Neutral
Formula: C18H20N4O2
SMILES:   O=[N+]([O-])c1cc2c(n(nc2)CN(Cc2ccccc2)C(C)C)cc1
InChI:   InChI=1/C18H20N4O2/c1-14(2)20(12-15-6-4-3-5-7-15)13-21-18-9-8-17(22(23)24)10-16(18)11-19-21/h3-11,14H,12-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.384 g/mol  logS: -4.37755  SlogP: 4.3454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186583  Sterimol/B1: 2.50341  Sterimol/B2: 2.5464  Sterimol/B3: 6.60215
  Sterimol/B4: 7.99  Sterimol/L: 15.4698 
 
 Surface and Volume Properties
  Accessible surface: 558.258  Positive charged surface: 303.796  Negative charged surface: 250.709  Volume: 314
  Hydrophobic surface: 420.222  Hydrophilic surface: 138.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.