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ASINEX-ZINC02913736

 MMsINC code: MMs00281082
Type: Ionized
Formula: C22H22N3O5+
SMILES:   O=C/1/C(/C[NH+](C\C\1=C\c1ccc([N+](=O)[O-])cc1)CCC)=C/c1ccc(
[N+](=O)[O-])cc1
InChI:   InChI=1/C22H21N3O5/c1-2-11-23-14-18(12-16-3-7-20(8-4-16)24(27)28)22(26)19(15-23)13-17-5-9-21(10-6-17)25(29)30/h3-10,12-13H,2,11,14-15H2,1H3/p+1/b18-12-,19-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.434 g/mol  logS: -6.62029  SlogP: 2.8476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0839674  Sterimol/B1: 2.37362  Sterimol/B2: 2.74074  Sterimol/B3: 4.85466
  Sterimol/B4: 9.57634  Sterimol/L: 18.5794 
 
 Surface and Volume Properties
  Accessible surface: 687.621  Positive charged surface: 366.041  Negative charged surface: 321.579  Volume: 383.75
  Hydrophobic surface: 462.392  Hydrophilic surface: 225.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs00281081
ASINEX-ZINC02913736