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PUBCHEM-ZINC06239276

 MMsINC code: MMs03630478
Type: Neutral
Formula: C24H22N4O6
SMILES:   O1c2n[nH]c(c2C(C(C#N)=C1N)c1ccc(cc1)C(OC)=O)-c1cc(OC)c(OC)c(
OC)c1
InChI:   InChI=1/C24H22N4O6/c1-30-16-9-14(10-17(31-2)21(16)32-3)20-19-18(12-5-7-13(8-6-12)24(29)33-4)15(11-25)22(26)34-23(19)28-27-20/h5-10,18H,26H2,1-4H3,(H,27,28)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=140.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.462 g/mol  logS: -5.9628  SlogP: 3.10728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318156  Sterimol/B1: 2.47785  Sterimol/B2: 4.40503  Sterimol/B3: 8.02649
  Sterimol/B4: 9.42177  Sterimol/L: 14.4606 
 
 Surface and Volume Properties
  Accessible surface: 723.816  Positive charged surface: 525.53  Negative charged surface: 198.286  Volume: 419.125
  Hydrophobic surface: 471.707  Hydrophilic surface: 252.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.