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ENAMINE-ZINC03210942

 MMsINC code: MMs01307544
Type: Neutral
Formula: C19H18N4O2
SMILES:   O=[N+]([O-])c1cc2c(n[nH]c2\C=C/2\N(c3c(cccc3)C\2(C)C)C)cc1
InChI:   InChI=1/C19H18N4O2/c1-19(2)14-6-4-5-7-17(14)22(3)18(19)11-16-13-10-12(23(24)25)8-9-15(13)20-21-16/h4-11H,1-3H3,(H,20,21)/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=207.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -5.46484  SlogP: 4.2396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351584  Sterimol/B1: 2.2983  Sterimol/B2: 2.65175  Sterimol/B3: 4.86741
  Sterimol/B4: 6.49404  Sterimol/L: 17.2003 
 
 Surface and Volume Properties
  Accessible surface: 553.109  Positive charged surface: 284.573  Negative charged surface: 262.85  Volume: 314.625
  Hydrophobic surface: 407.615  Hydrophilic surface: 145.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.