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PUBCHEM-ZINC06204435

 MMsINC code: MMs03612032
Type: Ionized
Formula: C14H20N+
SMILES:   [NH+](Cc1ccc(cc1)C)(CC=C)CC=C
InChI:   InChI=1/C14H19N/c1-4-10-15(11-5-2)12-14-8-6-13(3)7-9-14/h4-9H,1-2,10-12H2,3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.321 g/mol  logS: -2.69832  SlogP: 2.01832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12621  Sterimol/B1: 3.48325  Sterimol/B2: 3.93922  Sterimol/B3: 4.35199
  Sterimol/B4: 4.72815  Sterimol/L: 14.3341 
 
 Surface and Volume Properties
  Accessible surface: 468.077  Positive charged surface: 310.933  Negative charged surface: 157.143  Volume: 243.5
  Hydrophobic surface: 367.572  Hydrophilic surface: 100.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03612031
PUBCHEM-ZINC06204435