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PUBCHEM-ZINC03685946

 MMsINC code: MMs03041327
Type: Ionized
Formula: C23H31N2+
SMILES:   [NH3+]CCCCc1c2cc(ccc2[nH]c1-c1ccc(cc1)C)CCCC
InChI:   InChI=1/C23H30N2/c1-3-4-7-18-11-14-22-21(16-18)20(8-5-6-15-24)23(25-22)19-12-9-17(2)10-13-19/h9-14,16,25H,3-8,15,24H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.515 g/mol  logS: -6.669  SlogP: 5.05046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622419  Sterimol/B1: 2.74998  Sterimol/B2: 4.73094  Sterimol/B3: 6.59445
  Sterimol/B4: 6.68305  Sterimol/L: 18.8699 
 
 Surface and Volume Properties
  Accessible surface: 691.86  Positive charged surface: 512.675  Negative charged surface: 174.652  Volume: 379.625
  Hydrophobic surface: 568.988  Hydrophilic surface: 122.872
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03041326
PUBCHEM-ZINC03685946