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CHEMDIV-ZINC04320822

 MMsINC code: MMs00934119
Type: Neutral
Formula: C14H21N2+
SMILES:   [NH3+]CCCCCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H20N2/c15-10-6-2-1-3-7-12-11-16-14-9-5-4-8-13(12)14/h4-5,8-9,11,16H,1-3,6-7,10,15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -2.81076  SlogP: 2.51267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433444  Sterimol/B1: 2.546  Sterimol/B2: 3.10475  Sterimol/B3: 3.38921
  Sterimol/B4: 6.92052  Sterimol/L: 16.2019 
 
 Surface and Volume Properties
  Accessible surface: 502.071  Positive charged surface: 382.23  Negative charged surface: 115.559  Volume: 245.75
  Hydrophobic surface: 373.827  Hydrophilic surface: 128.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00934120
CHEMDIV-ZINC04320822