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PUBCHEM-ZINC02111880

 MMsINC code: MMs02873193
Type: Ionized
Formula: C26H33N2+
SMILES:   [NH+]12CC(CCC1(c1n(c3c(c1CC2)cccc3)Cc1ccccc1)C)CCC
InChI:   InChI=1/C26H32N2/c1-3-9-20-14-16-26(2)25-23(15-17-27(26)18-20)22-12-7-8-13-24(22)28(25)19-21-10-5-4-6-11-21/h4-8,10-13,20H,3,9,14-19H2,1-2H3/p+1/t20-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.564 g/mol  logS: -5.83411  SlogP: 5.13377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22225  Sterimol/B1: 2.18205  Sterimol/B2: 6.03262  Sterimol/B3: 6.73443
  Sterimol/B4: 7.21595  Sterimol/L: 14.5696 
 
 Surface and Volume Properties
  Accessible surface: 645.595  Positive charged surface: 450.895  Negative charged surface: 189.821  Volume: 410
  Hydrophobic surface: 591.758  Hydrophilic surface: 53.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02873192
PUBCHEM-ZINC02111880