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PUBCHEM-ZINC00623213

 MMsINC code: MMs02714667
Type: Neutral
Formula: C26H28N2O2
SMILES:   O=C(NC(C(C)C)C(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-20(2)24(27-25(29)23-16-10-5-11-17-23)26(30)28(18-21-12-6-3-7-13-21)19-22-14-8-4-9-15-22/h3-17,20,24H,18-19H2,1-2H3,(H,27,29)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.86414  SlogP: 5.2028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138589  Sterimol/B1: 3.0224  Sterimol/B2: 3.98091  Sterimol/B3: 5.2879
  Sterimol/B4: 10.3803  Sterimol/L: 17.1347 
 
 Surface and Volume Properties
  Accessible surface: 679.113  Positive charged surface: 383.142  Negative charged surface: 295.971  Volume: 413.75
  Hydrophobic surface: 602.43  Hydrophilic surface: 76.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.