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IBS-ZINC03899886

 MMsINC code: MMs01872283
Type: Neutral
Formula: C12H15NO
SMILES:   O=C1NC(Cc2c1cccc2)(CC)C
InChI:   InChI=1/C12H15NO/c1-3-12(2)8-9-6-4-5-7-10(9)11(14)13-12/h4-7H,3,8H2,1-2H3,(H,13,14)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.258 g/mol  logS: -2.57107  SlogP: 2.14117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208221  Sterimol/B1: 2.56144  Sterimol/B2: 3.43935  Sterimol/B3: 4.85482
  Sterimol/B4: 4.89557  Sterimol/L: 10.9928 
 
 Surface and Volume Properties
  Accessible surface: 387.132  Positive charged surface: 240.508  Negative charged surface: 146.624  Volume: 198.875
  Hydrophobic surface: 290.253  Hydrophilic surface: 96.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.