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COMGENEX-ZINC06771422

 MMsINC code: MMs01204384
Type: Neutral
Formula: C19H27N3O2
SMILES:   O(C)c1ccc(-n2nc(CC)c(C(=O)NCC(C)C)c2CC)cc1
InChI:   InChI=1/C19H27N3O2/c1-6-16-18(19(23)20-12-13(3)4)17(7-2)22(21-16)14-8-10-15(24-5)11-9-14/h8-11,13H,6-7,12H2,1-5H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=75.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.444 g/mol  logS: -3.49637  SlogP: 3.39144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791312  Sterimol/B1: 2.34494  Sterimol/B2: 3.65588  Sterimol/B3: 4.4854
  Sterimol/B4: 8.27876  Sterimol/L: 18.3319 
 
 Surface and Volume Properties
  Accessible surface: 622.75  Positive charged surface: 435.539  Negative charged surface: 187.211  Volume: 348.125
  Hydrophobic surface: 489.233  Hydrophilic surface: 133.517
 
 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.