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CHEMBRIDGE-ZINC04821165

 MMsINC code: MMs00793351
Type: Neutral
Formula: C24H23N3O4
SMILES:   O=C(Nc1ccc(cc1)C(=O)NC(CCc1ccccc1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C24H23N3O4/c1-17(7-8-18-5-3-2-4-6-18)25-23(28)19-9-13-21(14-10-19)26-24(29)20-11-15-22(16-12-20)27(30)31/h2-6,9-17H,7-8H2,1H3,(H,25,28)(H,26,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.465 g/mol  logS: -6.64958  SlogP: 4.59817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188756  Sterimol/B1: 2.25958  Sterimol/B2: 2.48042  Sterimol/B3: 4.37208
  Sterimol/B4: 8.75915  Sterimol/L: 23.3621 
 
 Surface and Volume Properties
  Accessible surface: 727.821  Positive charged surface: 371.16  Negative charged surface: 356.661  Volume: 398.875
  Hydrophobic surface: 555.032  Hydrophilic surface: 172.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.