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CHEMDIV-ZINC03894463

 MMsINC code: MMs00917321
Type: Neutral
Formula: C20H30N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCCN(C)C)CC
InChI:   InChI=1/C20H30N4OS/c1-4-15-6-7-17-18(14-15)26-20(22-17)24-12-8-16(9-13-24)19(25)21-10-5-11-23(2)3/h6-7,14,16H,4-5,8-13H2,1-3H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=75.9079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.553 g/mol  logS: -4.16937  SlogP: 3.14297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154997  Sterimol/B1: 2.34605  Sterimol/B2: 3.39317  Sterimol/B3: 3.75939
  Sterimol/B4: 5.5927  Sterimol/L: 23.919 
 
 Surface and Volume Properties
  Accessible surface: 699.082  Positive charged surface: 537.751  Negative charged surface: 161.331  Volume: 381.625
  Hydrophobic surface: 602.511  Hydrophilic surface: 96.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00917322
CHEMDIV-ZINC03894463