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CHEMDIV-ZINC00213138

 MMsINC code: MMs00841114
Type: Neutral
Formula: C18H25N3OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NC(C)C)CC
InChI:   InChI=1/C18H25N3OS/c1-4-13-5-6-15-16(11-13)23-18(20-15)21-9-7-14(8-10-21)17(22)19-12(2)3/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=68.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.484 g/mol  logS: -4.72413  SlogP: 3.59967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222906  Sterimol/B1: 2.5845  Sterimol/B2: 3.38983  Sterimol/B3: 3.82607
  Sterimol/B4: 4.5543  Sterimol/L: 20.5181 
 
 Surface and Volume Properties
  Accessible surface: 618.863  Positive charged surface: 424.904  Negative charged surface: 193.959  Volume: 329.875
  Hydrophobic surface: 489.241  Hydrophilic surface: 129.622
 
 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.