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CHEMDIV-ZINC04757399

 MMsINC code: MMs00947297
Type: Neutral
Formula: C24H38N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCCN(CCC)CCC)CC
InChI:   InChI=1/C24H38N4OS/c1-4-13-27(14-5-2)15-7-12-25-23(29)20-10-16-28(17-11-20)24-26-21-9-8-19(6-3)18-22(21)30-24/h8-9,18,20H,4-7,10-17H2,1-3H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=76.2907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.661 g/mol  logS: -5.22733  SlogP: 4.70337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190355  Sterimol/B1: 2.57527  Sterimol/B2: 3.11432  Sterimol/B3: 4.54705
  Sterimol/B4: 8.11963  Sterimol/L: 24.8715 
 
 Surface and Volume Properties
  Accessible surface: 818.37  Positive charged surface: 601.175  Negative charged surface: 217.195  Volume: 449.75
  Hydrophobic surface: 677.141  Hydrophilic surface: 141.229
 
 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: 0
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Ions/Tautomers related molecules


MMs00947298
CHEMDIV-ZINC04757399