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COMGENEX-ZINC06801831

 MMsINC code: MMs01211226
Type: Neutral
Formula: C22H30N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC1CC1)c1nc(cc(n1)N(CC)CC)CC
InChI:   InChI=1/C22H30N4OS/c1-4-19-13-20(26(5-2)6-3)25-22(24-19)28-15-17-9-11-18(12-10-17)21(27)23-14-16-7-8-16/h9-13,16H,4-8,14-15H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=43.6453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.575 g/mol  logS: -5.86187  SlogP: 4.58367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045362  Sterimol/B1: 2.37777  Sterimol/B2: 2.5423  Sterimol/B3: 6.27413
  Sterimol/B4: 9.70682  Sterimol/L: 22.3863 
 
 Surface and Volume Properties
  Accessible surface: 757.635  Positive charged surface: 503.375  Negative charged surface: 254.26  Volume: 409.5
  Hydrophobic surface: 529.386  Hydrophilic surface: 228.249
 
 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.