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NCID-ZINC05844300

 MMsINC code: MMs02506328
Type: Neutral
Formula: C30H24N6O4
SMILES:   O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCCCNc2c3c(nc4c2cccc4)cccc3[
N+](=O)[O-])ccc1
InChI:   InChI=1/C30H24N6O4/c37-35(38)25-15-7-13-23-27(25)29(19-9-1-3-11-21(19)33-23)31-17-5-6-18-32-30-20-10-2-4-12-22(20)34-24-14-8-16-26(28(24)30)36(39)40/h1-4,7-16H,5-6,17-18H2,(H,31,33)(H,32,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=290.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.56 g/mol  logS: -9.62658  SlogP: 7.21  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312124  Sterimol/B1: 2.43813  Sterimol/B2: 3.9454  Sterimol/B3: 4.34495
  Sterimol/B4: 9.58204  Sterimol/L: 19.0067 
 
 Surface and Volume Properties
  Accessible surface: 774.334  Positive charged surface: 401.79  Negative charged surface: 357.311  Volume: 480.875
  Hydrophobic surface: 597.887  Hydrophilic surface: 176.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.