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CHEMDIV-ZINC00213134

 MMsINC code: MMs00841112
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-/m1/s1

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Potential Energy
Epot(MMFF94)=68.6116 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: 0.026729  Sterimol/B1: 2.34932  Sterimol/B2: 3.5492  Sterimol/B3: 4.43827
  Sterimol/B4: 5.43981  Sterimol/L: 20.1012 
 
 Surface and Volume Properties
  Accessible surface: 646.665  Positive charged surface: 442.581  Negative charged surface: 204.084  Volume: 349.75
  Hydrophobic surface: 517.753  Hydrophilic surface: 128.912
 
 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.