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PUBCHEM-ZINC04604006

 MMsINC code: MMs03140770
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CCCOc1cc(cc(c1)C)C)c1ccccc1\C=N\NC(=O)Nc1ccccc1
InChI:   InChI=1/C25H27N3O3/c1-19-15-20(2)17-23(16-19)30-13-8-14-31-24-12-7-6-9-21(24)18-26-28-25(29)27-22-10-4-3-5-11-22/h3-7,9-12,15-18H,8,13-14H2,1-2H3,(H2,27,28,29)/b26-18+

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Potential Energy
Epot(MMFF94)=110.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.48004  SlogP: 5.30694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158247  Sterimol/B1: 2.66232  Sterimol/B2: 2.75174  Sterimol/B3: 2.95275
  Sterimol/B4: 11.8127  Sterimol/L: 17.8313 
 
 Surface and Volume Properties
  Accessible surface: 716.488  Positive charged surface: 448.964  Negative charged surface: 267.524  Volume: 419
  Hydrophobic surface: 625.972  Hydrophilic surface: 90.516
 
 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.