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PUBCHEM-ZINC02159927

 MMsINC code: MMs02877754
Type: Ionized
Formula: C18H24N+
SMILES:   [NH2+](C(Cc1ccccc1)c1ccccc1)CCCC
InChI:   InChI=1/C18H23N/c1-2-3-14-19-18(17-12-8-5-9-13-17)15-16-10-6-4-7-11-16/h4-13,18-19H,2-3,14-15H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.397 g/mol  logS: -3.97456  SlogP: 3.42937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192667  Sterimol/B1: 2.17667  Sterimol/B2: 3.63942  Sterimol/B3: 3.8718
  Sterimol/B4: 10.2895  Sterimol/L: 13.635 
 
 Surface and Volume Properties
  Accessible surface: 557.724  Positive charged surface: 368.418  Negative charged surface: 189.306  Volume: 294.125
  Hydrophobic surface: 525.365  Hydrophilic surface: 32.359
 
 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:


MMs02877753
PUBCHEM-ZINC02159927