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PUBCHEM-ZINC06294622

 MMsINC code: MMs03663007
Type: Neutral
Formula: C19H19N4O2+
SMILES:   Oc1cc(O)c(cc1-c1[nH]ncc1-c1[n+](c2c([nH]1)cccc2)C)CC
InChI:   InChI=1/C19H18N4O2/c1-3-11-8-12(17(25)9-16(11)24)18-13(10-20-22-18)19-21-14-6-4-5-7-15(14)23(19)2/h4-10H,3H2,1-2H3,(H3,20,21,22,24,25)/p+1

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Potential Energy
Epot(MMFF94)=74.6996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.387 g/mol  logS: -5.14287  SlogP: 3.38227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152077  Sterimol/B1: 2.19035  Sterimol/B2: 4.27032  Sterimol/B3: 5.78754
  Sterimol/B4: 7.82869  Sterimol/L: 13.7013 
 
 Surface and Volume Properties
  Accessible surface: 566.381  Positive charged surface: 389.961  Negative charged surface: 176.421  Volume: 322.5
  Hydrophobic surface: 371.047  Hydrophilic surface: 195.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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.