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OTAVA-ZINC00945752

 MMsINC code: MMs02557216
Type: Neutral
Formula: C26H24N4O6
SMILES:   O(C(=O)C)c1c(OC)cc(cc1OC)\C=N\NC(=O)c1[nH]nc(c1)-c1c2c(ccc1O
C)cccc2
InChI:   InChI=1/C26H24N4O6/c1-15(31)36-25-22(34-3)11-16(12-23(25)35-4)14-27-30-26(32)20-13-19(28-29-20)24-18-8-6-5-7-17(18)9-10-21(24)33-2/h5-14H,1-4H3,(H,28,29)(H,30,32)/b27-14+

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Potential Energy
Epot(MMFF94)=165.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.5 g/mol  logS: -6.90483  SlogP: 3.9449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324411  Sterimol/B1: 2.48323  Sterimol/B2: 4.8445  Sterimol/B3: 5.36801
  Sterimol/B4: 6.17534  Sterimol/L: 23.5021 
 
 Surface and Volume Properties
  Accessible surface: 829.545  Positive charged surface: 560.528  Negative charged surface: 258.698  Volume: 450.375
  Hydrophobic surface: 644.601  Hydrophilic surface: 184.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.