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ASINEX-ZINC00799494

MMsINC code: MMs00169430

Type: Neutral
Formula: C16H18N2O
SMILES:   O=C(Nc1ncc(cc1)C)c1c(cc(cc1C)C)C
InChI:   InChI=1/C16H18N2O/c1-10-5-6-14(17-9-10)18-16(19)15-12(3)7-11(2)8-13(15)4/h5-9H,1-4H3,(H,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.6822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.333 g/mol  logS: -3.99022  SlogP: 3.56758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616323  Sterimol/B1: 3.27868  Sterimol/B2: 4.25858  Sterimol/B3: 4.68407
  Sterimol/B4: 4.8328  Sterimol/L: 16.0221 
 
 Surface and Volume Properties
  Accessible surface: 522.763  Positive charged surface: 331.615  Negative charged surface: 191.149  Volume: 265.125
  Hydrophobic surface: 482.568  Hydrophilic surface: 40.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.