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NCID-ZINC01620712

 MMsINC code: MMs02268788
Type: Neutral
Formula: C26H38N2O2
SMILES:   O(CCN(C)C)c1ccc(cc1)/C(=C(/CC)\c1ccc(OCCN(C)C)cc1)/CC
InChI:   InChI=1/C26H38N2O2/c1-7-25(21-9-13-23(14-10-21)29-19-17-27(3)4)26(8-2)22-11-15-24(16-12-22)30-20-18-28(5)6/h9-16H,7-8,17-20H2,1-6H3/b26-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.602 g/mol  logS: -5.84684  SlogP: 5.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489351  Sterimol/B1: 2.05614  Sterimol/B2: 2.45239  Sterimol/B3: 6.35089
  Sterimol/B4: 7.28842  Sterimol/L: 24.0782 
 
 Surface and Volume Properties
  Accessible surface: 791.715  Positive charged surface: 642.228  Negative charged surface: 149.487  Volume: 449.625
  Hydrophobic surface: 740.088  Hydrophilic surface: 51.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02268789
NCID-ZINC01620712