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COMGENEX-ZINC06773247

 MMsINC code: MMs01205143
Type: Neutral
Formula: C19H27N3O2
SMILES:   O(C)c1ccc(-n2nc(C)c(C(=O)NCC(C)C)c2C(C)C)cc1
InChI:   InChI=1/C19H27N3O2/c1-12(2)11-20-19(23)17-14(5)21-22(18(17)13(3)4)15-7-9-16(24-6)10-8-15/h7-10,12-13H,11H2,1-6H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=84.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -3.49637  SlogP: 3.69852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958013  Sterimol/B1: 2.20303  Sterimol/B2: 2.38304  Sterimol/B3: 5.53171
  Sterimol/B4: 8.05238  Sterimol/L: 18.3461 
 
 Surface and Volume Properties
  Accessible surface: 621.135  Positive charged surface: 419.965  Negative charged surface: 201.17  Volume: 345.125
  Hydrophobic surface: 498.58  Hydrophilic surface: 122.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.