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ASINEX-ZINC04440654

 MMsINC code: MMs00336202
Type: Tautomer
Formula: C22H16N2O5
SMILES:   Oc1ccc([N+](=O)[O-])cc1C1C2C(=NC=3C1C(=O)CCC=3)c1c(cccc1)C2=
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/h1-2,4-6,8-10,18-20,25H,3,7H2/t18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.379 g/mol  logS: -4.84772  SlogP: 3.5624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173274  Sterimol/B1: 4.63101  Sterimol/B2: 4.82213  Sterimol/B3: 5.04686
  Sterimol/B4: 6.72672  Sterimol/L: 14.3601 
 
 Surface and Volume Properties
  Accessible surface: 583.94  Positive charged surface: 303.18  Negative charged surface: 280.761  Volume: 340.875
  Hydrophobic surface: 390.123  Hydrophilic surface: 193.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs00336201
ASINEX-ZINC04440654