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PUBCHEM-ZINC01636773

 MMsINC code: MMs02817205
Type: Neutral
Formula: C16H16N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc(n(c12)CC)CCC
InChI:   InChI=1/C16H16N2O2/c1-3-7-12-17-13-14(18(12)4-2)16(20)11-9-6-5-8-10(11)15(13)19/h5-6,8-9H,3-4,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.316 g/mol  logS: -3.72556  SlogP: 2.89727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402742  Sterimol/B1: 2.45981  Sterimol/B2: 3.27691  Sterimol/B3: 3.81111
  Sterimol/B4: 5.80924  Sterimol/L: 15.1027 
 
 Surface and Volume Properties
  Accessible surface: 485.677  Positive charged surface: 300.426  Negative charged surface: 185.251  Volume: 262.625
  Hydrophobic surface: 355.613  Hydrophilic surface: 130.064
 
 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.