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PUBCHEM-ZINC03610606

 MMsINC code: MMs03021805
Type: Neutral
Formula: C12H19N
SMILES:   N(C(Cc1ccccc1)C)C(C)C
InChI:   InChI=1/C12H19N/c1-10(2)13-11(3)9-12-7-5-4-6-8-12/h4-8,10-11,13H,9H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.291 g/mol  logS: -2.16848  SlogP: 2.61557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211412  Sterimol/B1: 2.13671  Sterimol/B2: 2.15887  Sterimol/B3: 4.82539
  Sterimol/B4: 6.397  Sterimol/L: 11.0504 
 
 Surface and Volume Properties
  Accessible surface: 413.482  Positive charged surface: 273.843  Negative charged surface: 139.638  Volume: 208.5
  Hydrophobic surface: 351.535  Hydrophilic surface: 61.947
 
 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


MMs03021806
PUBCHEM-ZINC03610606