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CHEMDIV-ZINC05145298

 MMsINC code: MMs00991902
Type: Neutral
Formula: C24H36N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C)C(=O)NCCCN(C)C1CCCCC1
InChI:   InChI=1/C24H36N4OS/c1-18-11-15-28(16-12-18)24-26-21-10-9-19(17-22(21)30-24)23(29)25-13-6-14-27(2)20-7-4-3-5-8-20/h9-10,17-18,20H,3-8,11-16H2,1-2H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=96.3557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.645 g/mol  logS: -5.58544  SlogP: 4.917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126901  Sterimol/B1: 3.23145  Sterimol/B2: 3.24176  Sterimol/B3: 3.48879
  Sterimol/B4: 4.90852  Sterimol/L: 26.1211 
 
 Surface and Volume Properties
  Accessible surface: 765.023  Positive charged surface: 572.916  Negative charged surface: 192.106  Volume: 437
  Hydrophobic surface: 665.669  Hydrophilic surface: 99.354
 
 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


MMs00991903
CHEMDIV-ZINC05145298