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ENAMINE-ZINC05930004

 MMsINC code: MMs01645259
Type: Ionized
Formula: C22H18N3O5-
SMILES:   O1CCN(CC1)c1ccc(cc1[N+](=O)[O-])\C=C\c1nc2c(cccc2)c(c1)C(=O)
[O-]
InChI:   InChI=1/C22H19N3O5/c26-22(27)18-14-16(23-19-4-2-1-3-17(18)19)7-5-15-6-8-20(21(13-15)25(28)29)24-9-11-30-12-10-24/h1-8,13-14H,9-12H2,(H,26,27)/p-1/b7-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.402 g/mol  logS: -5.61259  SlogP: 2.5135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305203  Sterimol/B1: 3.35547  Sterimol/B2: 3.48037  Sterimol/B3: 3.99968
  Sterimol/B4: 6.81276  Sterimol/L: 19.6748 
 
 Surface and Volume Properties
  Accessible surface: 651.461  Positive charged surface: 353.834  Negative charged surface: 292.758  Volume: 367.625
  Hydrophobic surface: 461.766  Hydrophilic surface: 189.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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: 1
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Parent related molecule:


MMs01645258
ENAMINE-ZINC05930004