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PUBCHEM-ZINC06031231

 MMsINC code: MMs03503775
Type: Neutral
Formula: C14H19N
SMILES:   N1(CC(C)C(=CC1C)c1ccccc1)C
InChI:   InChI=1/C14H19N/c1-11-10-15(3)12(2)9-14(11)13-7-5-4-6-8-13/h4-9,11-12H,10H2,1-3H3/t11-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.313 g/mol  logS: -2.33148  SlogP: 3.04  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139033  Sterimol/B1: 2.43457  Sterimol/B2: 3.09287  Sterimol/B3: 4.02478
  Sterimol/B4: 6.58913  Sterimol/L: 12.9531 
 
 Surface and Volume Properties
  Accessible surface: 434.464  Positive charged surface: 313.022  Negative charged surface: 121.442  Volume: 228.375
  Hydrophobic surface: 391.034  Hydrophilic surface: 43.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03503776
PUBCHEM-ZINC06031231