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PUBCHEM-ZINC02029179

 MMsINC code: MMs02858420
Type: Ionized
Formula: C14H23N2+
SMILES:   [NH3+]CCCCCCN1CCc2c1cccc2
InChI:   InChI=1/C14H22N2/c15-10-5-1-2-6-11-16-12-9-13-7-3-4-8-14(13)16/h3-4,7-8H,1-2,5-6,9-12,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.352 g/mol  logS: -1.97021  SlogP: 1.85137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503498  Sterimol/B1: 2.78842  Sterimol/B2: 2.97267  Sterimol/B3: 3.7995
  Sterimol/B4: 6.28008  Sterimol/L: 16.0751 
 
 Surface and Volume Properties
  Accessible surface: 501.189  Positive charged surface: 406.829  Negative charged surface: 94.3601  Volume: 250.25
  Hydrophobic surface: 405.872  Hydrophilic surface: 95.317
 
 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:


MMs02858419
PUBCHEM-ZINC02029179