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CHEMDIV-ZINC02941573

 MMsINC code: MMs00895661
Type: Neutral
Formula: C22H26N4OS
SMILES:   S(CC(=O)NCc1ccc(cc1)C)c1nc(NCCCC)c2c(n1)cccc2
InChI:   InChI=1/C22H26N4OS/c1-3-4-13-23-21-18-7-5-6-8-19(18)25-22(26-21)28-15-20(27)24-14-17-11-9-16(2)10-12-17/h5-12H,3-4,13-15H2,1-2H3,(H,24,27)(H,23,25,26)

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Potential Energy
Epot(MMFF94)=46.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -7.32387  SlogP: 4.82512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017776  Sterimol/B1: 2.51318  Sterimol/B2: 3.61705  Sterimol/B3: 3.61868
  Sterimol/B4: 9.46546  Sterimol/L: 23.1173 
 
 Surface and Volume Properties
  Accessible surface: 744.81  Positive charged surface: 478.636  Negative charged surface: 260.765  Volume: 393.875
  Hydrophobic surface: 585.166  Hydrophilic surface: 159.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.