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NCID-ZINC04404217

 MMsINC code: MMs02385087
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(C)c1ccc(cc1)C(NO)C/C(=N\O)/C=C\c1ccc(OC)cc1
InChI:   InChI=1/C19H22N2O4/c1-24-17-9-4-14(5-10-17)3-8-16(20-22)13-19(21-23)15-6-11-18(25-2)12-7-15/h3-12,19,21-23H,13H2,1-2H3/b8-3-,20-16+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -3.25616  SlogP: 3.7529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658144  Sterimol/B1: 2.47918  Sterimol/B2: 3.30304  Sterimol/B3: 4.34109
  Sterimol/B4: 7.68999  Sterimol/L: 17.4563 
 
 Surface and Volume Properties
  Accessible surface: 603.921  Positive charged surface: 435.938  Negative charged surface: 167.982  Volume: 333.625
  Hydrophobic surface: 477.626  Hydrophilic surface: 126.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.