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IBS-ZINC01894411

 MMsINC code: MMs01779987
Type: Neutral
Formula: C20H19N3O6
SMILES:   OC(=O)C(NC(=O)/C(/NC(=O)c1ccccc1)=C\c1cc([N+](=O)[O-])ccc1)C
C
InChI:   InChI=1/C20H19N3O6/c1-2-16(20(26)27)21-19(25)17(22-18(24)14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)23(28)29/h3-12,16H,2H2,1H3,(H,21,25)(H,22,24)(H,26,27)/b17-12-/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -5.3579  SlogP: 2.3451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967604  Sterimol/B1: 2.47986  Sterimol/B2: 2.8251  Sterimol/B3: 5.12797
  Sterimol/B4: 10.4865  Sterimol/L: 16.6534 
 
 Surface and Volume Properties
  Accessible surface: 638.246  Positive charged surface: 318.028  Negative charged surface: 320.218  Volume: 352.875
  Hydrophobic surface: 406.575  Hydrophilic surface: 231.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01779988
IBS-ZINC01894411