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PUBCHEM-ZINC02010916

 MMsINC code: MMs02849066
Type: Neutral
Formula: C14H22N3+
SMILES:   [n+]1(c2c([nH]c1)cccc2)CCNCCCCC
InChI:   InChI=1/C14H21N3/c1-2-3-6-9-15-10-11-17-12-16-13-7-4-5-8-14(13)17/h4-5,7-8,12,15H,2-3,6,9-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.351 g/mol  logS: -3.00056  SlogP: 2.5016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408932  Sterimol/B1: 2.30992  Sterimol/B2: 4.06576  Sterimol/B3: 4.20071
  Sterimol/B4: 5.15687  Sterimol/L: 17.4343 
 
 Surface and Volume Properties
  Accessible surface: 527.259  Positive charged surface: 412.738  Negative charged surface: 114.521  Volume: 258.125
  Hydrophobic surface: 410.501  Hydrophilic surface: 116.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs02849067
PUBCHEM-ZINC02010916