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CHEMDIV-ZINC05145308

 MMsINC code: MMs00991904
Type: Neutral
Formula: C24H36N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCCN1C(CCCC1C)C
InChI:   InChI=1/C24H36N4OS/c1-17-10-14-27(15-11-17)24-26-21-9-8-20(16-22(21)30-24)23(29)25-12-5-13-28-18(2)6-4-7-19(28)3/h8-9,16-19H,4-7,10-15H2,1-3H3,(H,25,29)/t18-,19+

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Potential Energy
Epot(MMFF94)=94.8838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.645 g/mol  logS: -5.52287  SlogP: 4.9154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352583  Sterimol/B1: 3.50171  Sterimol/B2: 4.52923  Sterimol/B3: 5.02811
  Sterimol/B4: 5.8013  Sterimol/L: 22.9146 
 
 Surface and Volume Properties
  Accessible surface: 750.177  Positive charged surface: 542.093  Negative charged surface: 208.084  Volume: 434.5
  Hydrophobic surface: 615.333  Hydrophilic surface: 134.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00991905
CHEMDIV-ZINC05145308