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PUBCHEM-ZINC05614688

MMsINC code: MMs03325100

Type: Neutral
Formula: C13H18N2O2
SMILES:   O=C(Nc1ccc(NC(=O)C)cc1)CCCC
InChI:   InChI=1/C13H18N2O2/c1-3-4-5-13(17)15-12-8-6-11(7-9-12)14-10(2)16/h6-9H,3-5H2,1-2H3,(H,14,16)(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.3524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.299 g/mol  logS: -3.03599  SlogP: 2.7737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297631  Sterimol/B1: 2.4803  Sterimol/B2: 2.65083  Sterimol/B3: 3.55487
  Sterimol/B4: 5.11681  Sterimol/L: 17.9142 
 
 Surface and Volume Properties
  Accessible surface: 498.074  Positive charged surface: 339.459  Negative charged surface: 158.616  Volume: 239.5
  Hydrophobic surface: 380.913  Hydrophilic surface: 117.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.