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PUBCHEM-ZINC02010915

 MMsINC code: MMs02849064
Type: Neutral
Formula: C14H22N3+
SMILES:   [n+]1(c2c([nH]c1)cccc2)CCNCCC(C)C
InChI:   InChI=1/C14H21N3/c1-12(2)7-8-15-9-10-17-11-16-13-5-3-4-6-14(13)17/h3-6,11-12,15H,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.351 g/mol  logS: -3.00056  SlogP: 2.3575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482369  Sterimol/B1: 3.14901  Sterimol/B2: 3.18443  Sterimol/B3: 4.46002
  Sterimol/B4: 4.83865  Sterimol/L: 16.1805 
 
 Surface and Volume Properties
  Accessible surface: 506.937  Positive charged surface: 389.693  Negative charged surface: 117.244  Volume: 258.5
  Hydrophobic surface: 376.807  Hydrophilic surface: 130.13
 
 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


MMs02849065
PUBCHEM-ZINC02010915