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NCID-ZINC05844303

 MMsINC code: MMs02506329
Type: Neutral
Formula: C29H22N6O4
SMILES:   O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCCNc2c3c(nc4c2cccc4)cccc3[N
+](=O)[O-])ccc1
InChI:   InChI=1/C29H22N6O4/c36-34(37)24-14-5-12-22-26(24)28(18-8-1-3-10-20(18)32-22)30-16-7-17-31-29-19-9-2-4-11-21(19)33-23-13-6-15-25(27(23)29)35(38)39/h1-6,8-15H,7,16-17H2,(H,30,32)(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=290.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.533 g/mol  logS: -9.42481  SlogP: 6.8199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657379  Sterimol/B1: 2.54476  Sterimol/B2: 3.15558  Sterimol/B3: 4.71087
  Sterimol/B4: 9.99282  Sterimol/L: 17.3549 
 
 Surface and Volume Properties
  Accessible surface: 748.266  Positive charged surface: 373.576  Negative charged surface: 357.632  Volume: 460.875
  Hydrophobic surface: 571.04  Hydrophilic surface: 177.226
 
 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.