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CHEMDIV-ZINC05145260

 MMsINC code: MMs00991894
Type: Neutral
Formula: C24H36N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCCN1CCCCC1CC
InChI:   InChI=1/C24H36N4OS/c1-3-20-7-4-5-13-27(20)14-6-12-25-23(29)19-8-9-21-22(17-19)30-24(26-21)28-15-10-18(2)11-16-28/h8-9,17-18,20H,3-7,10-16H2,1-2H3,(H,25,29)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=91.5015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.645 g/mol  logS: -5.39743  SlogP: 4.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164215  Sterimol/B1: 2.47904  Sterimol/B2: 2.54724  Sterimol/B3: 4.30348
  Sterimol/B4: 6.90239  Sterimol/L: 24.4862 
 
 Surface and Volume Properties
  Accessible surface: 769.3  Positive charged surface: 569.379  Negative charged surface: 199.921  Volume: 434.625
  Hydrophobic surface: 651.235  Hydrophilic surface: 118.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00991895
CHEMDIV-ZINC05145260