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PUBCHEM-ZINC03687664

 MMsINC code: MMs03042193
Type: Ionized
Formula: C26H25N2+
SMILES:   [NH3+]CCCCc1c2c([nH]c1-c1cc3c(cc1)cccc3)c1c(cc2)cccc1
InChI:   InChI=1/C26H24N2/c27-16-6-5-11-23-24-15-14-19-8-3-4-10-22(19)26(24)28-25(23)21-13-12-18-7-1-2-9-20(18)17-21/h1-4,7-10,12-15,17,28H,5-6,11,16,27H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.5 g/mol  logS: -7.93126  SlogP: 5.70587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102319  Sterimol/B1: 2.097  Sterimol/B2: 3.72007  Sterimol/B3: 4.6747
  Sterimol/B4: 11.1577  Sterimol/L: 17.0394 
 
 Surface and Volume Properties
  Accessible surface: 677.86  Positive charged surface: 429.062  Negative charged surface: 225.588  Volume: 384.625
  Hydrophobic surface: 582.741  Hydrophilic surface: 95.119
 
 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: 0
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Parent related molecule:


MMs03042192
PUBCHEM-ZINC03687664