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CHEMDIV-ZINC04757395

 MMsINC code: MMs00947290
Type: Ionized
Formula: C24H39N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCC[NH+](CCCC)CC)CC
InChI:   InChI=1/C24H38N4OS/c1-4-7-14-27(6-3)15-8-13-25-23(29)20-11-16-28(17-12-20)24-26-21-10-9-19(5-2)18-22(21)30-24/h9-10,18,20H,4-8,11-17H2,1-3H3,(H,25,29)/p+1

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Potential Energy
Epot(MMFF94)=25.8935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.669 g/mol  logS: -5.51639  SlogP: 3.28627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629376  Sterimol/B1: 2.07554  Sterimol/B2: 3.36947  Sterimol/B3: 6.50979
  Sterimol/B4: 10.1794  Sterimol/L: 21.5932 
 
 Surface and Volume Properties
  Accessible surface: 827.003  Positive charged surface: 624.532  Negative charged surface: 202.471  Volume: 458.75
  Hydrophobic surface: 668.278  Hydrophilic surface: 158.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00947289
CHEMDIV-ZINC04757395