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PUBCHEM-ZINC03690219

 MMsINC code: MMs03043486
Type: Ionized
Formula: C19H23N2+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1ccccc1C)cccc2
InChI:   InChI=1/C19H22N2/c1-14-8-2-3-9-15(14)19-17(11-6-7-13-20)16-10-4-5-12-18(16)21-19/h2-5,8-10,12,21H,6-7,11,13,20H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -4.64942  SlogP: 3.70789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174789  Sterimol/B1: 2.15412  Sterimol/B2: 4.41454  Sterimol/B3: 6.15829
  Sterimol/B4: 8.76111  Sterimol/L: 13.9124 
 
 Surface and Volume Properties
  Accessible surface: 564.539  Positive charged surface: 392.552  Negative charged surface: 167.775  Volume: 306.75
  Hydrophobic surface: 464.199  Hydrophilic surface: 100.34
 
 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:


MMs03043485
PUBCHEM-ZINC03690219