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CHEMDIV-ZINC03031725

 MMsINC code: MMs00905621
Type: Neutral
Formula: C18H25N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCC)CC
InChI:   InChI=1/C18H25N3OS/c1-3-9-19-17(22)14-7-10-21(11-8-14)18-20-15-6-5-13(4-2)12-16(15)23-18/h5-6,12,14H,3-4,7-11H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=64.5172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -4.59869  SlogP: 3.60127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219899  Sterimol/B1: 2.85644  Sterimol/B2: 3.05701  Sterimol/B3: 3.7435
  Sterimol/B4: 5.22414  Sterimol/L: 21.1552 
 
 Surface and Volume Properties
  Accessible surface: 621.799  Positive charged surface: 437.894  Negative charged surface: 183.906  Volume: 332.5
  Hydrophobic surface: 506.058  Hydrophilic surface: 115.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.