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CHEMSTAR-ZINC04014468

 MMsINC code: MMs01086514
Type: Neutral
Formula: C22H20N4O5
SMILES:   O=C(Nc1ccc(cc1)C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NCCc1cc
ccc1
InChI:   InChI=1/C22H20N4O5/c1-15-7-9-17(10-8-15)24-22(27)19-13-18(25(28)29)14-20(26(30)31)21(19)23-12-11-16-5-3-2-4-6-16/h2-10,13-14,23H,11-12H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.425 g/mol  logS: -7.03508  SlogP: 4.71829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11719  Sterimol/B1: 3.23276  Sterimol/B2: 4.15449  Sterimol/B3: 6.38027
  Sterimol/B4: 9.05205  Sterimol/L: 15.9161 
 
 Surface and Volume Properties
  Accessible surface: 674.105  Positive charged surface: 324.165  Negative charged surface: 349.939  Volume: 378.25
  Hydrophobic surface: 495.654  Hydrophilic surface: 178.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.