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PUBCHEM-ZINC03686147

 MMsINC code: MMs03041498
Type: Neutral
Formula: C26H28N2
SMILES:   [nH]1c2c(c(CCCCN)c1-c1ccc(cc1)-c1ccccc1)c(ccc2C)C
InChI:   InChI=1/C26H28N2/c1-18-11-12-19(2)25-24(18)23(10-6-7-17-27)26(28-25)22-15-13-21(14-16-22)20-8-4-3-5-9-20/h3-5,8-9,11-16,28H,6-7,10,17,27H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.524 g/mol  logS: -7.26066  SlogP: 6.40011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745956  Sterimol/B1: 2.58558  Sterimol/B2: 4.44585  Sterimol/B3: 6.55749
  Sterimol/B4: 7.67007  Sterimol/L: 18.0994 
 
 Surface and Volume Properties
  Accessible surface: 683.933  Positive charged surface: 413.197  Negative charged surface: 254.802  Volume: 396.75
  Hydrophobic surface: 601.924  Hydrophilic surface: 82.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03041499
PUBCHEM-ZINC03686147