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CHEMDIV-ZINC02931402

 MMsINC code: MMs00893600
Type: Neutral
Formula: C22H27N5OS
SMILES:   s1c2ncnc(N3CCN(CC3)c3ccccc3)c2c(C)c1C(=O)NCCCC
InChI:   InChI=1/C22H27N5OS/c1-3-4-10-23-21(28)19-16(2)18-20(24-15-25-22(18)29-19)27-13-11-26(12-14-27)17-8-6-5-7-9-17/h5-9,15H,3-4,10-14H2,1-2H3,(H,23,28)

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Potential Energy
Epot(MMFF94)=180.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.558 g/mol  logS: -6.16565  SlogP: 3.85622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371067  Sterimol/B1: 3.47224  Sterimol/B2: 3.73029  Sterimol/B3: 3.95056
  Sterimol/B4: 8.43312  Sterimol/L: 21.0354 
 
 Surface and Volume Properties
  Accessible surface: 701.879  Positive charged surface: 481.318  Negative charged surface: 216.28  Volume: 399.125
  Hydrophobic surface: 553.947  Hydrophilic surface: 147.932
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.