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CHEMBLOCK-ZINC04342429

 MMsINC code: MMs00547378
Type: Neutral
Formula: C22H19N3O4
SMILES:   O=C(NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C22H19N3O4/c26-21(17-9-5-2-6-10-17)24-20(15-16-7-3-1-4-8-16)22(27)23-18-11-13-19(14-12-18)25(28)29/h1-14,20H,15H2,(H,23,27)(H,24,26)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -6.14704  SlogP: 3.57457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372257  Sterimol/B1: 2.83919  Sterimol/B2: 3.13944  Sterimol/B3: 3.20504
  Sterimol/B4: 9.43755  Sterimol/L: 18.2487 
 
 Surface and Volume Properties
  Accessible surface: 644.917  Positive charged surface: 321.256  Negative charged surface: 323.661  Volume: 362.125
  Hydrophobic surface: 507.075  Hydrophilic surface: 137.842
 
 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.