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CHEMSTAR-ZINC04512576

 MMsINC code: MMs01113913
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(CCOc1cc(cc(c1)C)CC)c1ccccc1\C=N\NC(=O)Nc1ccccc1
InChI:   InChI=1/C25H27N3O3/c1-3-20-15-19(2)16-23(17-20)30-13-14-31-24-12-8-7-9-21(24)18-26-28-25(29)27-22-10-5-4-6-11-22/h4-12,15-18H,3,13-14H2,1-2H3,(H2,27,28,29)/b26-18+

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Potential Energy
Epot(MMFF94)=111.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -6.79349  SlogP: 5.17079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525325  Sterimol/B1: 2.25154  Sterimol/B2: 2.78519  Sterimol/B3: 6.34564
  Sterimol/B4: 11.5584  Sterimol/L: 20.7718 
 
 Surface and Volume Properties
  Accessible surface: 785.88  Positive charged surface: 502.665  Negative charged surface: 283.215  Volume: 419
  Hydrophobic surface: 658.437  Hydrophilic surface: 127.443
 
 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.