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CHEMBRIDGE-ZINC02821012

 MMsINC code: MMs00718724
Type: Neutral
Formula: C28H28N4O5
SMILES:   O(c1ncnc(C2CCCCC2)c1[N+](=O)[O-])c1cc2c(n(c(C)c2C(OCC)=O)-c2
ccccc2)cc1
InChI:   InChI=1/C28H28N4O5/c1-3-36-28(33)24-18(2)31(20-12-8-5-9-13-20)23-15-14-21(16-22(23)24)37-27-26(32(34)35)25(29-17-30-27)19-10-6-4-7-11-19/h5,8-9,12-17,19H,3-4,6-7,10-11H2,1-2H3

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Potential Energy
Epot(MMFF94)=122.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.555 g/mol  logS: -8.36259  SlogP: 6.65382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497893  Sterimol/B1: 2.49956  Sterimol/B2: 3.86829  Sterimol/B3: 5.06174
  Sterimol/B4: 11.9791  Sterimol/L: 20.8021 
 
 Surface and Volume Properties
  Accessible surface: 829.755  Positive charged surface: 513.311  Negative charged surface: 310.482  Volume: 470.875
  Hydrophobic surface: 652.651  Hydrophilic surface: 177.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.