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PUBCHEM-ZINC03701853

 MMsINC code: MMs03049042
Type: Neutral
Formula: C13H18FN
SMILES:   Fc1c2CC(Nc2c(cc1)C)C(C)(C)C
InChI:   InChI=1/C13H18FN/c1-8-5-6-10(14)9-7-11(13(2,3)4)15-12(8)9/h5-6,11,15H,7H2,1-4H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.292 g/mol  logS: -2.75318  SlogP: 3.51679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108838  Sterimol/B1: 1.97617  Sterimol/B2: 3.22976  Sterimol/B3: 3.48299
  Sterimol/B4: 7.06589  Sterimol/L: 11.904 
 
 Surface and Volume Properties
  Accessible surface: 418.498  Positive charged surface: 265.228  Negative charged surface: 153.271  Volume: 219.875
  Hydrophobic surface: 361.453  Hydrophilic surface: 57.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.