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ENAMINE-ZINC04501195

 MMsINC code: MMs01543662
Type: Neutral
Formula: C21H24N4OS
SMILES:   S(CC(=O)Nc1ccccc1C(CC)C)c1nncn1-c1ccccc1C
InChI:   InChI=1/C21H24N4OS/c1-4-15(2)17-10-6-7-11-18(17)23-20(26)13-27-21-24-22-14-25(21)19-12-8-5-9-16(19)3/h5-12,14-15H,4,13H2,1-3H3,(H,23,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=127.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.516 g/mol  logS: -7.18742  SlogP: 4.82002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603977  Sterimol/B1: 2.55782  Sterimol/B2: 3.25679  Sterimol/B3: 5.14938
  Sterimol/B4: 8.5935  Sterimol/L: 17.0825 
 
 Surface and Volume Properties
  Accessible surface: 670.796  Positive charged surface: 406.183  Negative charged surface: 264.613  Volume: 372.125
  Hydrophobic surface: 532.463  Hydrophilic surface: 138.333
 
 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.