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PUBCHEM-ZINC04550901

 MMsINC code: MMs03132752
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CCCOc1cc(ccc1)\C=N\NC(=O)Nc1ccccc1)c1cc(ccc1C)C
InChI:   InChI=1/C25H27N3O3/c1-19-12-13-20(2)24(16-19)31-15-7-14-30-23-11-6-8-21(17-23)18-26-28-25(29)27-22-9-4-3-5-10-22/h3-6,8-13,16-18H,7,14-15H2,1-2H3,(H2,27,28,29)/b26-18+

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Potential Energy
Epot(MMFF94)=105.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.16659  SlogP: 5.30694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00493774  Sterimol/B1: 1.969  Sterimol/B2: 2.46926  Sterimol/B3: 2.93902
  Sterimol/B4: 7.736  Sterimol/L: 25.5596 
 
 Surface and Volume Properties
  Accessible surface: 792.187  Positive charged surface: 498.78  Negative charged surface: 293.407  Volume: 417.875
  Hydrophobic surface: 690.559  Hydrophilic surface: 101.628
 
 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.