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CHEMDIV-ZINC02931373

 MMsINC code: MMs00893597
Type: Neutral
Formula: C22H27N5OS
SMILES:   s1c2ncnc(N3CCN(CC3)c3ccccc3)c2c(C)c1C(=O)NC(CC)C
InChI:   InChI=1/C22H27N5OS/c1-4-15(2)25-21(28)19-16(3)18-20(23-14-24-22(18)29-19)27-12-10-26(11-13-27)17-8-6-5-7-9-17/h5-9,14-15H,4,10-13H2,1-3H3,(H,25,28)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=184.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.558 g/mol  logS: -5.97764  SlogP: 3.85462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666724  Sterimol/B1: 2.08589  Sterimol/B2: 4.28473  Sterimol/B3: 5.58813
  Sterimol/B4: 7.70254  Sterimol/L: 18.828 
 
 Surface and Volume Properties
  Accessible surface: 681.423  Positive charged surface: 452.919  Negative charged surface: 224.591  Volume: 397.125
  Hydrophobic surface: 529.693  Hydrophilic surface: 151.73
 
 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: no related molecules available.