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ENAMINE-ZINC05156854

 MMsINC code: MMs01593403
Type: Ionized
Formula: C19H27N4OS+
SMILES:   s1cc(nc1N1CC[NH+](CC1)C)-c1ccc(NC(=O)CC(C)C)cc1
InChI:   InChI=1/C19H26N4OS/c1-14(2)12-18(24)20-16-6-4-15(5-7-16)17-13-25-19(21-17)23-10-8-22(3)9-11-23/h4-7,13-14H,8-12H2,1-3H3,(H,20,24)/p+1

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Potential Energy
Epot(MMFF94)=71.4916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.518 g/mol  logS: -4.64284  SlogP: 2.1294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236719  Sterimol/B1: 2.77811  Sterimol/B2: 3.93416  Sterimol/B3: 4.26739
  Sterimol/B4: 6.77183  Sterimol/L: 20.2702 
 
 Surface and Volume Properties
  Accessible surface: 664.512  Positive charged surface: 483.72  Negative charged surface: 180.792  Volume: 363.375
  Hydrophobic surface: 515.781  Hydrophilic surface: 148.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs01593402
ENAMINE-ZINC05156854