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CHEMDIV-ZINC05145260

 MMsINC code: MMs00991895
Type: Ionized
Formula: C24H37N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCC[NH+]1CCCCC1CC
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)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.653 g/mol  logS: -5.37304  SlogP: 3.4999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214108  Sterimol/B1: 2.351  Sterimol/B2: 2.45525  Sterimol/B3: 4.64678
  Sterimol/B4: 7.22606  Sterimol/L: 24.3666 
 
 Surface and Volume Properties
  Accessible surface: 782.755  Positive charged surface: 597.756  Negative charged surface: 184.999  Volume: 442.25
  Hydrophobic surface: 646.205  Hydrophilic surface: 136.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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: 1
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Parent related molecule:


MMs00991894
CHEMDIV-ZINC05145260