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CHEMDIV-ZINC06914075

 MMsINC code: MMs01060348
Type: Neutral
Formula: C18H21N3OS
SMILES:   s1c(ccc1-n1c2c(cc1C)cccc2)C(=O)NCCN(C)C
InChI:   InChI=1/C18H21N3OS/c1-13-12-14-6-4-5-7-15(14)21(13)17-9-8-16(23-17)18(22)19-10-11-20(2)3/h4-9,12H,10-11H2,1-3H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=75.085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.452 g/mol  logS: -3.86799  SlogP: 3.29182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624563  Sterimol/B1: 2.17004  Sterimol/B2: 2.7586  Sterimol/B3: 4.9412
  Sterimol/B4: 8.10707  Sterimol/L: 17.6225 
 
 Surface and Volume Properties
  Accessible surface: 613.825  Positive charged surface: 396.45  Negative charged surface: 211.811  Volume: 325.25
  Hydrophobic surface: 557.87  Hydrophilic surface: 55.955
 
 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


MMs01060349
CHEMDIV-ZINC06914075