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ASINEX-ZINC04440654

 MMsINC code: MMs00336201
Type: Neutral
Formula: C22H16N2O5
SMILES:   Oc1ccc([N+](=O)[O-])cc1C1C2C(=NC3=C1C(=O)c1c3cccc1)CCCC2=O
InChI:   InChI=1/C22H16N2O5/c25-16-9-8-11(24(28)29)10-14(16)18-19-15(6-3-7-17(19)26)23-21-12-4-1-2-5-13(12)22(27)20(18)21/h1-2,4-5,8-10,18-19,25H,3,6-7H2/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.379 g/mol  logS: -5.3026  SlogP: 3.8154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.259339  Sterimol/B1: 4.87452  Sterimol/B2: 4.88796  Sterimol/B3: 5.42915
  Sterimol/B4: 7.29794  Sterimol/L: 13.2298 
 
 Surface and Volume Properties
  Accessible surface: 595.429  Positive charged surface: 313.461  Negative charged surface: 281.968  Volume: 340
  Hydrophobic surface: 410.664  Hydrophilic surface: 184.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00336203
ASINEX-ZINC04440654


MMs00336202
ASINEX-ZINC04440654