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ASINEX-ZINC00871702

 MMsINC code: MMs00202045
Type: Neutral
Formula: C25H22N4O5
SMILES:   O(C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1cc([N+](=O)[O-])ccc1C)
c1ccccc1
InChI:   InChI=1/C25H22N4O5/c1-16-11-12-18(29(32)33)14-22(16)27-24(30)23(28-25(31)34-19-7-3-2-4-8-19)13-17-15-26-21-10-6-5-9-20(17)21/h2-12,14-15,23,26H,13H2,1H3,(H,27,30)(H,28,31)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.474 g/mol  logS: -6.63866  SlogP: 4.72289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693839  Sterimol/B1: 2.63598  Sterimol/B2: 3.60967  Sterimol/B3: 5.15261
  Sterimol/B4: 8.15222  Sterimol/L: 17.9592 
 
 Surface and Volume Properties
  Accessible surface: 692.394  Positive charged surface: 371.944  Negative charged surface: 317.858  Volume: 415.625
  Hydrophobic surface: 506.791  Hydrophilic surface: 185.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.