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PUBCHEM-ZINC03626226

 MMsINC code: MMs03025920
Type: Ionized
Formula: C22H26N3O5+
SMILES:   O1c2cc(C([NH+](Cc3ccccc3)C)C(=O)NC3CCCC3)c([N+](=O)[O-])cc2O
C1
InChI:   InChI=1/C22H25N3O5/c1-24(13-15-7-3-2-4-8-15)21(22(26)23-16-9-5-6-10-16)17-11-19-20(30-14-29-19)12-18(17)25(27)28/h2-4,7-8,11-12,16,21H,5-6,9-10,13-14H2,1H3,(H,23,26)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.466 g/mol  logS: -4.87366  SlogP: 2.5002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.357334  Sterimol/B1: 3.6051  Sterimol/B2: 4.11426  Sterimol/B3: 6.13572
  Sterimol/B4: 8.84717  Sterimol/L: 14.5241 
 
 Surface and Volume Properties
  Accessible surface: 656.431  Positive charged surface: 404.464  Negative charged surface: 251.968  Volume: 390.875
  Hydrophobic surface: 490.698  Hydrophilic surface: 165.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03025919
PUBCHEM-ZINC03626226