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ASINEX-ZINC04414384

MMsINC code: MMs00334759

Type: Neutral
Formula: C17H17N3O
SMILES:   O=C(NC(C)c1ccccc1)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C17H17N3O/c1-13(14-7-3-2-4-8-14)19-17(21)11-20-12-18-15-9-5-6-10-16(15)20/h2-10,12-13H,11H2,1H3,(H,19,21)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.343 g/mol  logS: -3.96627  SlogP: 3.2756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735661  Sterimol/B1: 2.10521  Sterimol/B2: 3.24011  Sterimol/B3: 4.43976
  Sterimol/B4: 6.81797  Sterimol/L: 16.7621 
 
 Surface and Volume Properties
  Accessible surface: 538.022  Positive charged surface: 322.903  Negative charged surface: 215.119  Volume: 281.125
  Hydrophobic surface: 460.289  Hydrophilic surface: 77.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.