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ASINEX-ZINC00797977

 MMsINC code: MMs00168636
Type: Tautomer
Formula: C23H20N2O5
SMILES:   o1cccc1CN1C(\C(=C(/O)\c2cc(OCC)ccc2)\C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C23H20N2O5/c1-2-29-17-8-3-6-15(12-17)21(26)19-20(16-7-4-10-24-13-16)25(23(28)22(19)27)14-18-9-5-11-30-18/h3-13,20,26H,2,14H2,1H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.3239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -4.50152  SlogP: 4.0571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123421  Sterimol/B1: 2.72271  Sterimol/B2: 3.93295  Sterimol/B3: 5.44993
  Sterimol/B4: 6.87278  Sterimol/L: 16.3535 
 
 Surface and Volume Properties
  Accessible surface: 608.607  Positive charged surface: 374.637  Negative charged surface: 233.97  Volume: 373.25
  Hydrophobic surface: 434.121  Hydrophilic surface: 174.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1
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Parent related molecule:


MMs00168635
ASINEX-ZINC00797977