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CHEMDIV-ZINC00213132

 MMsINC code: MMs00841111
Type: Neutral
Formula: C19H27N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NC(CC)C)CC
InChI:   InChI=1/C19H27N3OS/c1-4-13(3)20-18(23)15-8-10-22(11-9-15)19-21-16-7-6-14(5-2)12-17(16)24-19/h6-7,12-13,15H,4-5,8-11H2,1-3H3,(H,20,23)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=68.4651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.511 g/mol  logS: -4.9259  SlogP: 3.98977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225885  Sterimol/B1: 2.65863  Sterimol/B2: 3.83874  Sterimol/B3: 3.98099
  Sterimol/B4: 4.87796  Sterimol/L: 20.491 
 
 Surface and Volume Properties
  Accessible surface: 645.395  Positive charged surface: 442.424  Negative charged surface: 202.971  Volume: 350.75
  Hydrophobic surface: 515.436  Hydrophilic surface: 129.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.