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CHEMBRIDGE-ZINC02836155

 MMsINC code: MMs00722811
Type: Neutral
Formula: C24H21N3O4
SMILES:   o1c2c(nc1-c1cc(NC(=O)c3ccccc3[N+](=O)[O-])ccc1)cc(cc2)C(CC)C
InChI:   InChI=1/C24H21N3O4/c1-3-15(2)16-11-12-22-20(14-16)26-24(31-22)17-7-6-8-18(13-17)25-23(28)19-9-4-5-10-21(19)27(29)30/h4-15H,3H2,1-2H3,(H,25,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -9.48035  SlogP: 6.1688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020188  Sterimol/B1: 2.37198  Sterimol/B2: 4.92476  Sterimol/B3: 4.94126
  Sterimol/B4: 7.37354  Sterimol/L: 20.7933 
 
 Surface and Volume Properties
  Accessible surface: 695  Positive charged surface: 385.908  Negative charged surface: 309.092  Volume: 390.625
  Hydrophobic surface: 519.629  Hydrophilic surface: 175.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.