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OTAVA-ZINC00945750

 MMsINC code: MMs02557215
Type: Neutral
Formula: C25H24N4O5
SMILES:   O(C)c1c(OC)c(OC)ccc1\C=N\NC(=O)c1[nH]nc(c1)-c1c2c(ccc1OC)ccc
c2
InChI:   InChI=1/C25H24N4O5/c1-31-20-11-9-15-7-5-6-8-17(15)22(20)18-13-19(28-27-18)25(30)29-26-14-16-10-12-21(32-2)24(34-4)23(16)33-3/h5-14H,1-4H3,(H,27,28)(H,29,30)/b26-14+

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Potential Energy
Epot(MMFF94)=176.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.49 g/mol  logS: -6.60169  SlogP: 4.0282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328334  Sterimol/B1: 2.12978  Sterimol/B2: 2.25152  Sterimol/B3: 5.57163
  Sterimol/B4: 9.23347  Sterimol/L: 22.8886 
 
 Surface and Volume Properties
  Accessible surface: 765.208  Positive charged surface: 558.856  Negative charged surface: 196.082  Volume: 429.75
  Hydrophobic surface: 634.092  Hydrophilic surface: 131.116
 
 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.