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IBS-ZINC02388073

 MMsINC code: MMs01848687
Type: Neutral
Formula: C23H23N3O4
SMILES:   Oc1ccccc1CN1CCN(Cc2ccccc2O)C1c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C23H23N3O4/c27-21-10-3-1-6-18(21)15-24-12-13-25(16-19-7-2-4-11-22(19)28)23(24)17-8-5-9-20(14-17)26(29)30/h1-11,14,23,27-28H,12-13,15-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -4.78592  SlogP: 4.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166496  Sterimol/B1: 2.48065  Sterimol/B2: 4.26049  Sterimol/B3: 4.98913
  Sterimol/B4: 8.99726  Sterimol/L: 16.484 
 
 Surface and Volume Properties
  Accessible surface: 642.534  Positive charged surface: 364.503  Negative charged surface: 278.03  Volume: 381.375
  Hydrophobic surface: 490.05  Hydrophilic surface: 152.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.