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ASINEX-ZINC04861721

 MMsINC code: MMs00388328
Type: Ionized
Formula: C19H29N4OS+
SMILES:   s1c2CC(CCc2c2c1NC(=NC2=O)CN1CC[NH2+]CC1)C(C)(C)C
InChI:   InChI=1/C19H28N4OS/c1-19(2,3)12-4-5-13-14(10-12)25-18-16(13)17(24)21-15(22-18)11-23-8-6-20-7-9-23/h12,20H,4-11H2,1-3H3,(H,21,22,24)/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=82.4664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.534 g/mol  logS: -5.09543  SlogP: 1.74224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587728  Sterimol/B1: 2.46756  Sterimol/B2: 2.5466  Sterimol/B3: 5.06364
  Sterimol/B4: 5.79846  Sterimol/L: 19.0012 
 
 Surface and Volume Properties
  Accessible surface: 629.35  Positive charged surface: 482.083  Negative charged surface: 147.266  Volume: 359.375
  Hydrophobic surface: 450.39  Hydrophilic surface: 178.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00388327
ASINEX-ZINC04861721