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COMGENEX-ZINC06662978

 MMsINC code: MMs01176089
Type: Tautomer
Formula: C18H17N3O3
SMILES:   O1c2cc(ccc2OC1)CN(C(=O)c1cc2nc([nH]c2cc1)C)C
InChI:   InChI=1/C18H17N3O3/c1-11-19-14-5-4-13(8-15(14)20-11)18(22)21(2)9-12-3-6-16-17(7-12)24-10-23-16/h3-8H,9-10H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -3.56001  SlogP: 3.13862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718315  Sterimol/B1: 2.90685  Sterimol/B2: 4.09238  Sterimol/B3: 4.84502
  Sterimol/B4: 5.17399  Sterimol/L: 17.651 
 
 Surface and Volume Properties
  Accessible surface: 563.857  Positive charged surface: 377.561  Negative charged surface: 186.296  Volume: 300.25
  Hydrophobic surface: 425.988  Hydrophilic surface: 137.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01176088
COMGENEX-ZINC06662978