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PUBCHEM-ZINC01633185

 MMsINC code: MMs02817048
Type: Neutral
Formula: C17H18N2O2
SMILES:   O=C1c2c(cccc2)C(=O)c2nc(n(c12)CC(C)(C)C)C
InChI:   InChI=1/C17H18N2O2/c1-10-18-13-14(19(10)9-17(2,3)4)16(21)12-8-6-5-7-11(12)15(13)20/h5-8H,9H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -3.61388  SlogP: 3.27942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717198  Sterimol/B1: 2.53913  Sterimol/B2: 2.74579  Sterimol/B3: 3.86425
  Sterimol/B4: 6.92752  Sterimol/L: 13.7641 
 
 Surface and Volume Properties
  Accessible surface: 489.659  Positive charged surface: 287.637  Negative charged surface: 202.022  Volume: 276.75
  Hydrophobic surface: 365.384  Hydrophilic surface: 124.275
 
 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.