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CHEMDIV-ZINC04757411

 MMsINC code: MMs00947315
Type: Neutral
Formula: C24H36N4OS
SMILES:   s1c2cc(ccc2nc1N1CCC(CC1)C(=O)NCCCN1CC(CCC1)C)CC
InChI:   InChI=1/C24H36N4OS/c1-3-19-7-8-21-22(16-19)30-24(26-21)28-14-9-20(10-15-28)23(29)25-11-5-13-27-12-4-6-18(2)17-27/h7-8,16,18,20H,3-6,9-15,17H2,1-2H3,(H,25,29)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=74.8931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.645 g/mol  logS: -5.12529  SlogP: 4.31327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220822  Sterimol/B1: 2.78421  Sterimol/B2: 3.16909  Sterimol/B3: 4.93419
  Sterimol/B4: 5.8205  Sterimol/L: 26.1685 
 
 Surface and Volume Properties
  Accessible surface: 784.738  Positive charged surface: 587.278  Negative charged surface: 197.46  Volume: 439
  Hydrophobic surface: 666.314  Hydrophilic surface: 118.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00947316
CHEMDIV-ZINC04757411