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PUBCHEM-ZINC03954492

 MMsINC code: MMs03085181
Type: Neutral
Formula: C13H16N2O
SMILES:   OC(Cc1nccn1C)(C)c1ccccc1
InChI:   InChI=1/C13H16N2O/c1-13(16,11-6-4-3-5-7-11)10-12-14-8-9-15(12)2/h3-9,16H,10H2,1-2H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.284 g/mol  logS: -1.64253  SlogP: 2.54097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139276  Sterimol/B1: 2.39922  Sterimol/B2: 2.44256  Sterimol/B3: 5.01007
  Sterimol/B4: 5.11593  Sterimol/L: 13.5009 
 
 Surface and Volume Properties
  Accessible surface: 436.048  Positive charged surface: 295.268  Negative charged surface: 140.78  Volume: 223.875
  Hydrophobic surface: 367.963  Hydrophilic surface: 68.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.