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PUBCHEM-ZINC01996369

 MMsINC code: MMs02839409
Type: Ionized
Formula: C16H25N2+
SMILES:   [NH+](C(C)C)(C(C)C)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C16H24N2/c1-12(2)18(13(3)4)10-9-14-11-17-16-8-6-5-7-15(14)16/h5-8,11-13,17H,9-10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.39 g/mol  logS: -2.89215  SlogP: 2.41207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145144  Sterimol/B1: 2.1857  Sterimol/B2: 2.90387  Sterimol/B3: 5.64152
  Sterimol/B4: 5.92018  Sterimol/L: 13.5157 
 
 Surface and Volume Properties
  Accessible surface: 512.203  Positive charged surface: 340.015  Negative charged surface: 167.539  Volume: 280.5
  Hydrophobic surface: 396.526  Hydrophilic surface: 115.677
 
 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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Parent related molecule:


MMs02839408
PUBCHEM-ZINC01996369