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NCID-ZINC01560988

 MMsINC code: MMs02223246
Type: Neutral
Formula: C26H28N6O4
SMILES:   O=[N+]([O-])c1cc2nc(cc(NCCCCCCNc3cc(nc4c3ccc([N+](=O)[O-])c4
)C)c2cc1)C
InChI:   InChI=1/C26H28N6O4/c1-17-13-23(21-9-7-19(31(33)34)15-25(21)29-17)27-11-5-3-4-6-12-28-24-14-18(2)30-26-16-20(32(35)36)8-10-22(24)26/h7-10,13-16H,3-6,11-12H2,1-2H3,(H,27,29)(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.548 g/mol  logS: -6.96354  SlogP: 6.30064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00449686  Sterimol/B1: 1.969  Sterimol/B2: 2.37643  Sterimol/B3: 2.51538
  Sterimol/B4: 9.83177  Sterimol/L: 26.6109 
 
 Surface and Volume Properties
  Accessible surface: 835.21  Positive charged surface: 462.726  Negative charged surface: 361.3  Volume: 456.875
  Hydrophobic surface: 615.12  Hydrophilic surface: 220.09
 
 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: 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.