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PUBCHEM-ZINC06030613

 MMsINC code: MMs03503124
Type: Ionized
Formula: C14H20N+
SMILES:   [NH+]1(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/h4-8,12H,9-10H2,1-3H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.321 g/mol  logS: -2.12227  SlogP: 1.767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127156  Sterimol/B1: 2.36906  Sterimol/B2: 3.45233  Sterimol/B3: 3.83043
  Sterimol/B4: 6.8502  Sterimol/L: 13.1105 
 
 Surface and Volume Properties
  Accessible surface: 446.031  Positive charged surface: 335.64  Negative charged surface: 110.391  Volume: 234.5
  Hydrophobic surface: 393.926  Hydrophilic surface: 52.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03503123
PUBCHEM-ZINC06030613