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CHEMDIV-ZINC05145326

 MMsINC code: MMs00991909
Type: Ionized
Formula: C24H37N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCC[NH+]1C(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)/p+1/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.653 g/mol  logS: -5.49848  SlogP: 3.4983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259145  Sterimol/B1: 2.5605  Sterimol/B2: 4.16876  Sterimol/B3: 4.84947
  Sterimol/B4: 5.12649  Sterimol/L: 24.3458 
 
 Surface and Volume Properties
  Accessible surface: 773.532  Positive charged surface: 577.07  Negative charged surface: 196.462  Volume: 444.75
  Hydrophobic surface: 630.913  Hydrophilic surface: 142.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00991908
CHEMDIV-ZINC05145326