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CHEMBRIDGE-ZINC02365099

 MMsINC code: MMs00708353
Type: Neutral
Formula: C26H33N3O
SMILES:   O=C(NC(C)(C)c1cc(ccc1)C(C)=C)N1CCN(CC1)C\C=C\c1ccccc1
InChI:   InChI=1/C26H33N3O/c1-21(2)23-13-8-14-24(20-23)26(3,4)27-25(30)29-18-16-28(17-19-29)15-9-12-22-10-6-5-7-11-22/h5-14,20H,1,15-19H2,2-4H3,(H,27,30)/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.57 g/mol  logS: -5.6682  SlogP: 5.3069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370026  Sterimol/B1: 2.48333  Sterimol/B2: 2.76379  Sterimol/B3: 5.05988
  Sterimol/B4: 8.27182  Sterimol/L: 21.158 
 
 Surface and Volume Properties
  Accessible surface: 745.546  Positive charged surface: 490.143  Negative charged surface: 255.403  Volume: 430.625
  Hydrophobic surface: 648.756  Hydrophilic surface: 96.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00708354
CHEMBRIDGE-ZINC02365099