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PUBCHEM-ZINC00385352

 MMsINC code: MMs02669629
Type: Neutral
Formula: C19H18N2O2
SMILES:   O(C(=O)c1cnn(c1C)-c1ccccc1)c1cc(C)c(cc1)C
InChI:   InChI=1/C19H18N2O2/c1-13-9-10-17(11-14(13)2)23-19(22)18-12-20-21(15(18)3)16-7-5-4-6-8-16/h4-12H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -4.91408  SlogP: 4.01676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555942  Sterimol/B1: 2.80048  Sterimol/B2: 3.8936  Sterimol/B3: 3.89637
  Sterimol/B4: 4.69465  Sterimol/L: 18.4863 
 
 Surface and Volume Properties
  Accessible surface: 574.723  Positive charged surface: 338.967  Negative charged surface: 235.756  Volume: 306
  Hydrophobic surface: 528.433  Hydrophilic surface: 46.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.