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CHEMDIV-ZINC06752717

 MMsINC code: MMs01015925
Type: Tautomer
Formula: C22H22N2O4
SMILES:   OC1(CC2=NNC(=O)C2C(C1C(OCc1ccccc1)=O)c1ccccc1)C
InChI:   InChI=1/C22H22N2O4/c1-22(27)12-16-18(20(25)24-23-16)17(15-10-6-3-7-11-15)19(22)21(26)28-13-14-8-4-2-5-9-14/h2-11,17-19,27H,12-13H2,1H3,(H,24,25)/t17-,18-,19+,22-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=264.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.428 g/mol  logS: -3.99838  SlogP: 2.6529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192569  Sterimol/B1: 2.59475  Sterimol/B2: 4.17211  Sterimol/B3: 5.25353
  Sterimol/B4: 5.69592  Sterimol/L: 13.7313 
 
 Surface and Volume Properties
  Accessible surface: 547.209  Positive charged surface: 325.649  Negative charged surface: 221.56  Volume: 343.75
  Hydrophobic surface: 373.209  Hydrophilic surface: 174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs01015924
CHEMDIV-ZINC06752717