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COMGENEX-ZINC06800869

 MMsINC code: MMs01210175
Type: Tautomer
Formula: C17H22N2O3
SMILES:   O(C)c1ccc(-n2nc(CC(C)C)c(C(O)=O)c2CC)cc1
InChI:   InChI=1/C17H22N2O3/c1-5-15-16(17(20)21)14(10-11(2)3)18-19(15)12-6-8-13(22-4)9-7-12/h6-9,11H,5,10H2,1-4H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=84.0425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -3.61933  SlogP: 3.33994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900595  Sterimol/B1: 2.36308  Sterimol/B2: 2.94815  Sterimol/B3: 4.60206
  Sterimol/B4: 7.50557  Sterimol/L: 16.2921 
 
 Surface and Volume Properties
  Accessible surface: 559.594  Positive charged surface: 389.679  Negative charged surface: 169.916  Volume: 303
  Hydrophobic surface: 410.702  Hydrophilic surface: 148.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01210174
COMGENEX-ZINC06800869