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PUBCHEM-ZINC05260908

MMsINC code: MMs03228788

Type: Neutral
Formula: C13H15NO
SMILES:   Oc1c2ncccc2ccc1C(C)(C)C
InChI:   InChI=1/C13H15NO/c1-13(2,3)10-7-6-9-5-4-8-14-11(9)12(10)15/h4-8,15H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.2917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.269 g/mol  logS: -3.3176  SlogP: 3.2379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923466  Sterimol/B1: 3.0269  Sterimol/B2: 3.54844  Sterimol/B3: 3.69516
  Sterimol/B4: 5.16841  Sterimol/L: 12.3028 
 
 Surface and Volume Properties
  Accessible surface: 407.413  Positive charged surface: 264.123  Negative charged surface: 137.594  Volume: 208.375
  Hydrophobic surface: 308.142  Hydrophilic surface: 99.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.