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ASINEX-ZINC02821485

 MMsINC code: MMs00278630
Type: Neutral
Formula: C15H18N2O2
SMILES:   O(CC(=O)n1nc(cc1C)C)c1ccc(cc1)CC
InChI:   InChI=1/C15H18N2O2/c1-4-13-5-7-14(8-6-13)19-10-15(18)17-12(3)9-11(2)16-17/h5-9H,4,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.321 g/mol  logS: -3.56288  SlogP: 2.78151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200859  Sterimol/B1: 2.04308  Sterimol/B2: 3.47524  Sterimol/B3: 4.1927
  Sterimol/B4: 5.11802  Sterimol/L: 16.5414 
 
 Surface and Volume Properties
  Accessible surface: 533.093  Positive charged surface: 336.698  Negative charged surface: 196.394  Volume: 264.75
  Hydrophobic surface: 454.85  Hydrophilic surface: 78.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.