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PUBCHEM-ZINC03689721

 MMsINC code: MMs03043243
Type: Neutral
Formula: C28H26N2O
SMILES:   O(c1cc2c([nH]c(-c3cc4c(cc3)cccc4)c2CCCCN)cc1)c1ccccc1
InChI:   InChI=1/C28H26N2O/c29-17-7-6-12-25-26-19-24(31-23-10-2-1-3-11-23)15-16-27(26)30-28(25)22-14-13-20-8-4-5-9-21(20)18-22/h1-5,8-11,13-16,18-19,30H,6-7,12,17,29H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.529 g/mol  logS: -7.86048  SlogP: 7.06177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135231  Sterimol/B1: 2.60491  Sterimol/B2: 5.15847  Sterimol/B3: 6.32523
  Sterimol/B4: 7.54824  Sterimol/L: 19.4169 
 
 Surface and Volume Properties
  Accessible surface: 735.614  Positive charged surface: 451.553  Negative charged surface: 271.052  Volume: 418.5
  Hydrophobic surface: 645.621  Hydrophilic surface: 89.993
 
 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: 0
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Ions/Tautomers related molecules


MMs03043244
PUBCHEM-ZINC03689721