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PUBCHEM-ZINC04759830

 MMsINC code: MMs03166855
Type: Ionized
Formula: C14H21N2+
SMILES:   [NH+]12C(CCCC1)CN(c1c(C2)cccc1)C
InChI:   InChI=1/C14H20N2/c1-15-11-13-7-4-5-9-16(13)10-12-6-2-3-8-14(12)15/h2-3,6,8,13H,4-5,7,9-11H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.336 g/mol  logS: -2.06234  SlogP: 1.3402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137698  Sterimol/B1: 2.20497  Sterimol/B2: 3.00094  Sterimol/B3: 4.23062
  Sterimol/B4: 6.98788  Sterimol/L: 12.4091 
 
 Surface and Volume Properties
  Accessible surface: 432.17  Positive charged surface: 343.031  Negative charged surface: 89.1393  Volume: 239.875
  Hydrophobic surface: 412.383  Hydrophilic surface: 19.787
 
 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:


MMs03166854
PUBCHEM-ZINC04759830