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PUBCHEM-ZINC03635397

 MMsINC code: MMs03029486
Type: Ionized
Formula: C16H23N2+
SMILES:   [NH+]1(CC(CCC1)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H22N2/c1-13-5-4-9-18(12-13)10-8-14-11-17-16-7-3-2-6-15(14)16/h2-3,6-7,11,13,17H,4-5,8-10,12H2,1H3/p+1/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.8561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.374 g/mol  logS: -2.53923  SlogP: 2.02517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831302  Sterimol/B1: 2.37204  Sterimol/B2: 3.41828  Sterimol/B3: 5.00845
  Sterimol/B4: 5.42595  Sterimol/L: 15.4518 
 
 Surface and Volume Properties
  Accessible surface: 510.001  Positive charged surface: 373.148  Negative charged surface: 132.291  Volume: 272.5
  Hydrophobic surface: 426.824  Hydrophilic surface: 83.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03029485
PUBCHEM-ZINC03635397