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PUBCHEM-ZINC04548343

 MMsINC code: MMs03132148
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CCCOc1cc(ccc1)\C=N\NC(=O)Nc1ccccc1)c1c(cccc1C)C
InChI:   InChI=1/C25H27N3O3/c1-19-9-6-10-20(2)24(19)31-16-8-15-30-23-14-7-11-21(17-23)18-26-28-25(29)27-22-12-4-3-5-13-22/h3-7,9-14,17-18H,8,15-16H2,1-2H3,(H2,27,28,29)/b26-18+

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Potential Energy
Epot(MMFF94)=108.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -5.85314  SlogP: 5.30694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295243  Sterimol/B1: 2.12673  Sterimol/B2: 2.74553  Sterimol/B3: 6.12775
  Sterimol/B4: 6.67419  Sterimol/L: 25.5198 
 
 Surface and Volume Properties
  Accessible surface: 781.806  Positive charged surface: 478.504  Negative charged surface: 303.303  Volume: 421.625
  Hydrophobic surface: 674.391  Hydrophilic surface: 107.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.