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CHEMBRIDGE-ZINC02884719

 MMsINC code: MMs00735301
Type: Neutral
Formula: C23H21N3O5
SMILES:   O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1ccc(NC(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C23H21N3O5/c1-2-31-21-13-8-17(15-20(21)26(29)30)23(28)25-19-11-9-18(10-12-19)24-22(27)14-16-6-4-3-5-7-16/h3-13,15H,2,14H2,1H3,(H,24,27)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.437 g/mol  logS: -6.55415  SlogP: 4.42697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037658  Sterimol/B1: 2.65681  Sterimol/B2: 3.29896  Sterimol/B3: 4.64133
  Sterimol/B4: 6.53635  Sterimol/L: 22.3047 
 
 Surface and Volume Properties
  Accessible surface: 724.351  Positive charged surface: 410.503  Negative charged surface: 313.847  Volume: 387.125
  Hydrophobic surface: 548.924  Hydrophilic surface: 175.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.