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ASINEX-ZINC00830293

 MMsINC code: MMs00185158
Type: Neutral
Formula: C19H21N3O5
SMILES:   OC(C(=O)NC(C(=O)Nc1c(cccc1C)C)c1cc([N+](=O)[O-])ccc1)C
InChI:   InChI=1/C19H21N3O5/c1-11-6-4-7-12(2)16(11)20-19(25)17(21-18(24)13(3)23)14-8-5-9-15(10-14)22(26)27/h4-10,13,17,23H,1-3H3,(H,20,25)(H,21,24)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -4.76328  SlogP: 2.48394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215069  Sterimol/B1: 2.40474  Sterimol/B2: 4.82662  Sterimol/B3: 6.46082
  Sterimol/B4: 7.08723  Sterimol/L: 14.3137 
 
 Surface and Volume Properties
  Accessible surface: 616.433  Positive charged surface: 330.606  Negative charged surface: 285.827  Volume: 342.875
  Hydrophobic surface: 415.753  Hydrophilic surface: 200.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.