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OTAVA-ZINC05012036

 MMsINC code: MMs02586952
Type: Tautomer
Formula: C19H21N3O3
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCN(C)C)C1=O)c1[nH]ccc1
InChI:   InChI=1/C19H21N3O3/c1-21(2)11-12-22-16(14-9-6-10-20-14)15(18(24)19(22)25)17(23)13-7-4-3-5-8-13/h3-10,16,20,23H,11-12H2,1-2H3/b17-15+/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.395 g/mol  logS: -2.35663  SlogP: 2.0935  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110905  Sterimol/B1: 3.59162  Sterimol/B2: 4.34638  Sterimol/B3: 4.83952
  Sterimol/B4: 6.1733  Sterimol/L: 16.6091 
 
 Surface and Volume Properties
  Accessible surface: 593.413  Positive charged surface: 399.548  Negative charged surface: 193.865  Volume: 331.125
  Hydrophobic surface: 457.426  Hydrophilic surface: 135.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs02586950
OTAVA-ZINC05012036