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PUBCHEM-ZINC03621228

 MMsINC code: MMs03024319
Type: Ionized
Formula: C15H20N+
SMILES:   [NH+]1(CCC(CC1)C=1Cc2c(C=1)cccc2)C
InChI:   InChI=1/C15H19N/c1-16-8-6-12(7-9-16)15-10-13-4-2-3-5-14(13)11-15/h2-5,10,12H,6-9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.332 g/mol  logS: -2.55353  SlogP: 1.55077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080002  Sterimol/B1: 3.63767  Sterimol/B2: 3.6455  Sterimol/B3: 3.79222
  Sterimol/B4: 4.15898  Sterimol/L: 14.817 
 
 Surface and Volume Properties
  Accessible surface: 460.764  Positive charged surface: 361.089  Negative charged surface: 99.675  Volume: 241.75
  Hydrophobic surface: 412.34  Hydrophilic surface: 48.424
 
 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:


MMs03024318
PUBCHEM-ZINC03621228