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PUBCHEM-ZINC02032838

 MMsINC code: MMs02859599
Type: Ionized
Formula: C18H27N2+
SMILES:   [NH+](CCC1(CCCc2c1n(c1c2cccc1)C)C)(C)C
InChI:   InChI=1/C18H26N2/c1-18(12-13-19(2)3)11-7-9-15-14-8-5-6-10-16(14)20(4)17(15)18/h5-6,8,10H,7,9,11-13H2,1-4H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.428 g/mol  logS: -2.8092  SlogP: 2.66607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109893  Sterimol/B1: 2.00695  Sterimol/B2: 4.79887  Sterimol/B3: 5.27019
  Sterimol/B4: 5.40229  Sterimol/L: 15.2018 
 
 Surface and Volume Properties
  Accessible surface: 527.018  Positive charged surface: 417.439  Negative charged surface: 103.791  Volume: 307.625
  Hydrophobic surface: 458.33  Hydrophilic surface: 68.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02859598
PUBCHEM-ZINC02032838