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PUBCHEM-ZINC04094974

 MMsINC code: MMs03089335
Type: Tautomer
Formula: C22H24N2O3
SMILES:   O=C1/C(/N=C(C)C1C(OCC)=O)=C/c1cc(n(c1C)-c1ccc(cc1)C)C
InChI:   InChI=1/C22H24N2O3/c1-6-27-22(26)20-15(4)23-19(21(20)25)12-17-11-14(3)24(16(17)5)18-9-7-13(2)8-10-18/h7-12,20H,6H2,1-5H3/b19-12+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.3084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.59713  SlogP: 3.96636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0825823  Sterimol/B1: 2.22327  Sterimol/B2: 3.35496  Sterimol/B3: 5.55272
  Sterimol/B4: 8.90204  Sterimol/L: 17.6338 
 
 Surface and Volume Properties
  Accessible surface: 678.519  Positive charged surface: 437.59  Negative charged surface: 240.929  Volume: 366.5
  Hydrophobic surface: 580.774  Hydrophilic surface: 97.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs03089333
PUBCHEM-ZINC04094974