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PUBCHEM-ZINC01633181

 MMsINC code: MMs02817044
Type: Neutral
Formula: C17H18N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc(n(c12)C(CC)CC)C
InChI:   InChI=1/C17H18N2O2/c1-4-11(5-2)19-10(3)18-14-15(19)17(21)13-9-7-6-8-12(13)16(14)20/h6-9,11H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -3.73932  SlogP: 3.42352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122829  Sterimol/B1: 2.3576  Sterimol/B2: 2.63317  Sterimol/B3: 6.1727
  Sterimol/B4: 6.35584  Sterimol/L: 14.0516 
 
 Surface and Volume Properties
  Accessible surface: 499.413  Positive charged surface: 296.157  Negative charged surface: 203.256  Volume: 279
  Hydrophobic surface: 373.141  Hydrophilic surface: 126.272
 
 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.