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PUBCHEM-ZINC06201527

 MMsINC code: MMs03609043
Type: Tautomer
Formula: C22H27N3O4
SMILES:   O(C)c1cc(C)c(cc1C(C)C)\C=N\N/C(/O)=C\C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C22H27N3O4/c1-14(2)19-11-16(15(3)10-20(19)29-5)13-23-25-22(27)12-21(26)24-17-6-8-18(28-4)9-7-17/h6-14,25,27H,1-5H3,(H,24,26)/b22-12+,23-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -5.18093  SlogP: 4.09722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406951  Sterimol/B1: 2.98198  Sterimol/B2: 3.48346  Sterimol/B3: 4.77679
  Sterimol/B4: 8.54756  Sterimol/L: 20.051 
 
 Surface and Volume Properties
  Accessible surface: 729.195  Positive charged surface: 535.019  Negative charged surface: 194.176  Volume: 392.375
  Hydrophobic surface: 574.649  Hydrophilic surface: 154.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03609042
PUBCHEM-ZINC06201527