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PUBCHEM-ZINC05767287

 MMsINC code: MMs03380115
Type: Neutral
Formula: C13H19N
SMILES:   N#CC1CC(CC=C(C)C)C(=CC1)C
InChI:   InChI=1/C13H19N/c1-10(2)4-7-13-8-12(9-14)6-5-11(13)3/h4-5,12-13H,6-8H2,1-3H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=35.6582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.302 g/mol  logS: -2.84237  SlogP: 3.83878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690103  Sterimol/B1: 2.20097  Sterimol/B2: 2.86373  Sterimol/B3: 3.32493
  Sterimol/B4: 8.25545  Sterimol/L: 12.1138 
 
 Surface and Volume Properties
  Accessible surface: 434.248  Positive charged surface: 284.12  Negative charged surface: 150.128  Volume: 220.625
  Hydrophobic surface: 333.12  Hydrophilic surface: 101.128
 
 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: no related molecules available.