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COMGENEX-ZINC06733962

 MMsINC code: MMs01196756
Type: Neutral
Formula: C22H19N3O4
SMILES:   o1cccc1CNC(=O)CC(c1cc([N+](=O)[O-])ccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H19N3O4/c26-22(24-13-17-7-4-10-29-17)12-19(15-5-3-6-16(11-15)25(27)28)20-14-23-21-9-2-1-8-18(20)21/h1-11,14,19,23H,12-13H2,(H,24,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.411 g/mol  logS: -5.71646  SlogP: 4.7739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143695  Sterimol/B1: 2.62457  Sterimol/B2: 2.79614  Sterimol/B3: 6.08925
  Sterimol/B4: 9.89585  Sterimol/L: 17.3588 
 
 Surface and Volume Properties
  Accessible surface: 665.259  Positive charged surface: 331.419  Negative charged surface: 329.125  Volume: 360.25
  Hydrophobic surface: 488.19  Hydrophilic surface: 177.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.