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ASINEX-ZINC00818071

 MMsINC code: MMs00179616
Type: Neutral
Formula: C19H19N3O
SMILES:   Oc1ccc(cc1)C1n2nc(cc2-c2c(N1)c(cc(c2)C)C)C
InChI:   InChI=1/C19H19N3O/c1-11-8-12(2)18-16(9-11)17-10-13(3)21-22(17)19(20-18)14-4-6-15(23)7-5-14/h4-10,19-20,23H,1-3H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.381 g/mol  logS: -4.28987  SlogP: 4.24886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298508  Sterimol/B1: 2.85427  Sterimol/B2: 5.12164  Sterimol/B3: 5.95731
  Sterimol/B4: 7.42781  Sterimol/L: 12.1668 
 
 Surface and Volume Properties
  Accessible surface: 552.555  Positive charged surface: 347.914  Negative charged surface: 204.641  Volume: 304.625
  Hydrophobic surface: 458.885  Hydrophilic surface: 93.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.