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PUBCHEM-ZINC01633182

 MMsINC code: MMs02817045
Type: Neutral
Formula: C17H18N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc(n(c12)CCC(C)C)C
InChI:   InChI=1/C17H18N2O2/c1-10(2)8-9-19-11(3)18-14-15(19)17(21)13-7-5-4-6-12(13)16(14)20/h4-7,10H,8-9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -4.24078  SlogP: 3.27942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596239  Sterimol/B1: 2.48981  Sterimol/B2: 2.86778  Sterimol/B3: 3.66265
  Sterimol/B4: 8.01084  Sterimol/L: 14.768 
 
 Surface and Volume Properties
  Accessible surface: 517.12  Positive charged surface: 313.443  Negative charged surface: 203.677  Volume: 281
  Hydrophobic surface: 393.009  Hydrophilic surface: 124.111
 
 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.