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CHEMSTAR-ZINC04195946

 MMsINC code: MMs01111133
Type: Neutral
Formula: C23H28N4O6
SMILES:   O=C(Nc1cccc([N+](=O)[O-])c1C)CCCCCCCC(=O)Nc1cccc([N+](=O)[O-
])c1C
InChI:   InChI=1/C23H28N4O6/c1-16-18(10-8-12-20(16)26(30)31)24-22(28)14-6-4-3-5-7-15-23(29)25-19-11-9-13-21(17(19)2)27(32)33/h8-13H,3-7,14-15H2,1-2H3,(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.499 g/mol  logS: -7.19784  SlogP: 5.42774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111375  Sterimol/B1: 2.1968  Sterimol/B2: 2.34638  Sterimol/B3: 3.71937
  Sterimol/B4: 6.43975  Sterimol/L: 27.1388 
 
 Surface and Volume Properties
  Accessible surface: 781.122  Positive charged surface: 447.608  Negative charged surface: 333.514  Volume: 423.75
  Hydrophobic surface: 571.286  Hydrophilic surface: 209.836
 
 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.