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ASINEX-ZINC00705205

 MMsINC code: MMs00149368
Type: Neutral
Formula: C26H20N2O4
SMILES:   O=C1N(C(=O)C2C1C1(c3c(cccc3)C2(c2c1cccc2)C)C)c1cc([N+](=O)[O
-])ccc1
InChI:   InChI=1/C26H20N2O4/c1-25-17-10-3-5-12-19(17)26(2,20-13-6-4-11-18(20)25)22-21(25)23(29)27(24(22)30)15-8-7-9-16(14-15)28(31)32/h3-14,21-22H,1-2H3/t21-,22+,25-,26+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.456 g/mol  logS: -7.00342  SlogP: 4.3396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220633  Sterimol/B1: 2.4682  Sterimol/B2: 2.94243  Sterimol/B3: 6.87736
  Sterimol/B4: 7.3839  Sterimol/L: 16.8913 
 
 Surface and Volume Properties
  Accessible surface: 600.996  Positive charged surface: 297.905  Negative charged surface: 303.091  Volume: 387.25
  Hydrophobic surface: 446.189  Hydrophilic surface: 154.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.