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NCID-ZINC06006238

 MMsINC code: MMs02516050
Type: Neutral
Formula: C22H22N6O6
SMILES:   O1CCCCn2nc(OCCCCn3nc1c1cc([N+](=O)[O-])ccc13)c1cc([N+](=O)[O
-])ccc12
InChI:   InChI=1/C22H22N6O6/c29-27(30)15-5-7-19-17(13-15)21-23-25(19)9-1-3-11-33-22-18-14-16(28(31)32)6-8-20(18)26(24-22)10-2-4-12-34-21/h5-8,13-14H,1-4,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.454 g/mol  logS: -6.79234  SlogP: 4.767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533098  Sterimol/B1: 3.34908  Sterimol/B2: 4.3753  Sterimol/B3: 4.51685
  Sterimol/B4: 6.37815  Sterimol/L: 20.3658 
 
 Surface and Volume Properties
  Accessible surface: 675.833  Positive charged surface: 361.959  Negative charged surface: 304.187  Volume: 407.375
  Hydrophobic surface: 463.585  Hydrophilic surface: 212.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.