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NCID-ZINC06010250

 MMsINC code: MMs02517010
Type: Neutral
Formula: C30H24N6O6
SMILES:   O(c1ccc(cc1OC)CC#N)c1nc(Oc2ccc(cc2OC)CC#N)nc(Oc2ccc(cc2OC)CC
#N)n1
InChI:   InChI=1/C30H24N6O6/c1-37-25-16-19(10-13-31)4-7-22(25)40-28-34-29(41-23-8-5-20(11-14-32)17-26(23)38-2)36-30(35-28)42-24-9-6-21(12-15-33)18-27(24)39-3/h4-9,16-18H,10-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=159.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.558 g/mol  logS: -8.99189  SlogP: 5.47246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116523  Sterimol/B1: 3.97972  Sterimol/B2: 6.10153  Sterimol/B3: 7.31347
  Sterimol/B4: 9.86492  Sterimol/L: 19.2852 
 
 Surface and Volume Properties
  Accessible surface: 945.089  Positive charged surface: 641.671  Negative charged surface: 303.419  Volume: 519.875
  Hydrophobic surface: 650.749  Hydrophilic surface: 294.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.