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ENAMINE-ZINC04501117

 MMsINC code: MMs01543584
Type: Neutral
Formula: C22H26N4OS
SMILES:   S(C(C(=O)NC(CCc1ccccc1)C)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C22H26N4OS/c1-16-9-7-8-12-20(16)26-15-23-25-22(26)28-18(3)21(27)24-17(2)13-14-19-10-5-4-6-11-19/h4-12,15,17-18H,13-14H2,1-3H3,(H,24,27)/t17-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.34299  SlogP: 4.19379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100596  Sterimol/B1: 2.54459  Sterimol/B2: 4.0851  Sterimol/B3: 5.19132
  Sterimol/B4: 7.47893  Sterimol/L: 19.4328 
 
 Surface and Volume Properties
  Accessible surface: 704.955  Positive charged surface: 412.371  Negative charged surface: 292.584  Volume: 396
  Hydrophobic surface: 585.759  Hydrophilic surface: 119.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.