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CHEMSTAR-ZINC02134451

 MMsINC code: MMs01080345
Type: Neutral
Formula: C20H20N4O6
SMILES:   O=C(NC1CCCCC1NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-]
)cc1
InChI:   InChI=1/C20H20N4O6/c25-19(13-5-9-15(10-6-13)23(27)28)21-17-3-1-2-4-18(17)22-20(26)14-7-11-16(12-8-14)24(29)30/h5-12,17-18H,1-4H2,(H,21,25)(H,22,26)/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.402 g/mol  logS: -6.00786  SlogP: 2.974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100524  Sterimol/B1: 2.72658  Sterimol/B2: 4.94106  Sterimol/B3: 5.48436
  Sterimol/B4: 7.88329  Sterimol/L: 16.7756 
 
 Surface and Volume Properties
  Accessible surface: 649.138  Positive charged surface: 297.396  Negative charged surface: 351.742  Volume: 362.125
  Hydrophobic surface: 429.853  Hydrophilic surface: 219.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.