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ASINEX-ZINC00378234

 MMsINC code: MMs00126605
Type: Neutral
Formula: C18H17N3O
SMILES:   O=C(Nc1[nH]nc(c1)-c1ccc(cc1)C)c1cc(ccc1)C
InChI:   InChI=1/C18H17N3O/c1-12-6-8-14(9-7-12)16-11-17(21-20-16)19-18(22)15-5-3-4-13(2)10-15/h3-11H,1-2H3,(H2,19,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.354 g/mol  logS: -5.44519  SlogP: 3.94584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00357361  Sterimol/B1: 2.51211  Sterimol/B2: 2.51334  Sterimol/B3: 3.07677
  Sterimol/B4: 6.72805  Sterimol/L: 18.1457 
 
 Surface and Volume Properties
  Accessible surface: 563.356  Positive charged surface: 313.604  Negative charged surface: 249.752  Volume: 293
  Hydrophobic surface: 464.252  Hydrophilic surface: 99.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.