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IBS-ZINC02227759

 MMsINC code: MMs01809193
Type: Neutral
Formula: C25H26N4O5
SMILES:   o1c(ccc1\C=C(\NC(=O)c1ccccc1)/C(=O)NCCCN(C)C)-c1cc([N+](=O)[
O-])ccc1
InChI:   InChI=1/C25H26N4O5/c1-28(2)15-7-14-26-25(31)22(27-24(30)18-8-4-3-5-9-18)17-21-12-13-23(34-21)19-10-6-11-20(16-19)29(32)33/h3-6,8-13,16-17H,7,14-15H2,1-2H3,(H,26,31)(H,27,30)/b22-17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.506 g/mol  logS: -7.07949  SlogP: 3.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222053  Sterimol/B1: 3.06619  Sterimol/B2: 3.94601  Sterimol/B3: 4.61189
  Sterimol/B4: 9.44578  Sterimol/L: 22.5515 
 
 Surface and Volume Properties
  Accessible surface: 780.47  Positive charged surface: 466.977  Negative charged surface: 313.493  Volume: 438.625
  Hydrophobic surface: 624.208  Hydrophilic surface: 156.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01809194
IBS-ZINC02227759