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PUBCHEM-ZINC00985179

 MMsINC code: MMs02749775
Type: Neutral
Formula: C29H24N4O6
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cc(OC(=O)c2ccccc2)ccc1)-c1cc(OC)
c(OC)c(OC)c1
InChI:   InChI=1/C29H24N4O6/c1-35-21-13-18(14-22(36-2)26(21)37-3)25-24-23(20(15-30)27(31)39-28(24)33-32-25)17-10-7-11-19(12-17)38-29(34)16-8-5-4-6-9-16/h4-14,23H,31H2,1-3H3,(H,32,33)/t23-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.533 g/mol  logS: -7.69513  SlogP: 4.53988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238104  Sterimol/B1: 2.34335  Sterimol/B2: 6.45101  Sterimol/B3: 8.44704
  Sterimol/B4: 8.59552  Sterimol/L: 17.4361 
 
 Surface and Volume Properties
  Accessible surface: 802.973  Positive charged surface: 525.883  Negative charged surface: 277.089  Volume: 478
  Hydrophobic surface: 578.945  Hydrophilic surface: 224.028
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.