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ASINEX-ZINC01006354

 MMsINC code: MMs00227668
Type: Neutral
Formula: C15H16N2O2
SMILES:   o1cccc1C(=O)Nc1ccccc1N1CCCC1
InChI:   InChI=1/C15H16N2O2/c18-15(14-8-5-11-19-14)16-12-6-1-2-7-13(12)17-9-3-4-10-17/h1-2,5-8,11H,3-4,9-10H2,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.305 g/mol  logS: -3.58623  SlogP: 3.1321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0773519  Sterimol/B1: 2.5561  Sterimol/B2: 3.40915  Sterimol/B3: 3.54397
  Sterimol/B4: 8.20979  Sterimol/L: 13.444 
 
 Surface and Volume Properties
  Accessible surface: 494.659  Positive charged surface: 314.098  Negative charged surface: 180.561  Volume: 253.375
  Hydrophobic surface: 432.658  Hydrophilic surface: 62.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.