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ENAMINE-ZINC06788875

 MMsINC code: MMs01698450
Type: Neutral
Formula: C22H17N3O5
SMILES:   O1CCOc2c1cc(N1C(Nc3c(cccc3)C1=O)c1cc([N+](=O)[O-])ccc1)cc2
InChI:   InChI=1/C22H17N3O5/c26-22-17-6-1-2-7-18(17)23-21(14-4-3-5-16(12-14)25(27)28)24(22)15-8-9-19-20(13-15)30-11-10-29-19/h1-9,12-13,21,23H,10-11H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.394 g/mol  logS: -5.88264  SlogP: 4.2326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139475  Sterimol/B1: 2.13706  Sterimol/B2: 3.34094  Sterimol/B3: 4.71741
  Sterimol/B4: 9.45325  Sterimol/L: 15.8374 
 
 Surface and Volume Properties
  Accessible surface: 617.223  Positive charged surface: 348.435  Negative charged surface: 268.787  Volume: 355
  Hydrophobic surface: 470.362  Hydrophilic surface: 146.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.