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PUBCHEM-ZINC03741044

 MMsINC code: MMs03066689
Type: Ionized
Formula: C23H26N3+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1c3c(nccc3)ccc1)c(ccc2)CC
InChI:   InChI=1/C23H25N3/c1-2-16-8-5-10-19-20(9-3-4-14-24)23(26-22(16)19)18-11-6-13-21-17(18)12-7-15-25-21/h5-8,10-13,15,26H,2-4,9,14,24H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.482 g/mol  logS: -5.43973  SlogP: 4.51004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206718  Sterimol/B1: 3.07623  Sterimol/B2: 4.5518  Sterimol/B3: 6.55241
  Sterimol/B4: 9.02257  Sterimol/L: 15.1134 
 
 Surface and Volume Properties
  Accessible surface: 648.545  Positive charged surface: 470.279  Negative charged surface: 172.8  Volume: 366.125
  Hydrophobic surface: 515.096  Hydrophilic surface: 133.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03066688
PUBCHEM-ZINC03741044