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ASINEX-ZINC00564153

MMsINC code: MMs00139779

Type: Neutral
Formula: C16H18N2O2
SMILES:   O(CC(=O)NCc1ccncc1)c1ccc(cc1)CC
InChI:   InChI=1/C16H18N2O2/c1-2-13-3-5-15(6-4-13)20-12-16(19)18-11-14-7-9-17-10-8-14/h3-10H,2,11-12H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=57.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -3.10673  SlogP: 2.60557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395792  Sterimol/B1: 2.38332  Sterimol/B2: 2.90432  Sterimol/B3: 4.43933
  Sterimol/B4: 5.38562  Sterimol/L: 18.1347 
 
 Surface and Volume Properties
  Accessible surface: 557.145  Positive charged surface: 384.723  Negative charged surface: 172.422  Volume: 274.25
  Hydrophobic surface: 452.067  Hydrophilic surface: 105.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.