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PUBCHEM-ZINC04675475

 MMsINC code: MMs03152478
Type: Neutral
Formula: C20H19N3O4
SMILES:   O=[N+]([O-])c1ccccc1C1Nc2c(C3C1CC=C3)c(C)c(cc2[N+](=O)[O-])C
InChI:   InChI=1/C20H19N3O4/c1-11-10-17(23(26)27)20-18(12(11)2)13-7-5-8-14(13)19(21-20)15-6-3-4-9-16(15)22(24)25/h3-7,9-10,13-14,19,21H,8H2,1-2H3/t13-,14+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -6.14888  SlogP: 5.04184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.287798  Sterimol/B1: 3.13235  Sterimol/B2: 4.31059  Sterimol/B3: 6.23961
  Sterimol/B4: 6.82881  Sterimol/L: 14.0188 
 
 Surface and Volume Properties
  Accessible surface: 543.827  Positive charged surface: 260.326  Negative charged surface: 283.501  Volume: 327.625
  Hydrophobic surface: 372.173  Hydrophilic surface: 171.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.