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CHEMDIV-ZINC02941572

 MMsINC code: MMs00895660
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)NCc1ccccc1)c1nc(NCCCC)c2c(n1)cccc2
InChI:   InChI=1/C21H24N4OS/c1-2-3-13-22-20-17-11-7-8-12-18(17)24-21(25-20)27-15-19(26)23-14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,23,26)(H,22,24,25)

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Potential Energy
Epot(MMFF94)=43.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -6.84995  SlogP: 4.5167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204276  Sterimol/B1: 2.52057  Sterimol/B2: 3.61728  Sterimol/B3: 3.61849
  Sterimol/B4: 9.6182  Sterimol/L: 21.8673 
 
 Surface and Volume Properties
  Accessible surface: 714.722  Positive charged surface: 453.434  Negative charged surface: 255.88  Volume: 376.875
  Hydrophobic surface: 555.079  Hydrophilic surface: 159.643
 
 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.