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COMGENEX-ZINC06802293

 MMsINC code: MMs01211734
Type: Neutral
Formula: C22H32N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC(C)C)c1nc(cc(n1)N(CC)CC)CC
InChI:   InChI=1/C22H32N4OS/c1-6-19-13-20(26(7-2)8-3)25-22(24-19)28-15-17-9-11-18(12-10-17)21(27)23-14-16(4)5/h9-13,16H,6-8,14-15H2,1-5H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=36.4977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.591 g/mol  logS: -5.96391  SlogP: 4.82967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449041  Sterimol/B1: 2.35807  Sterimol/B2: 2.53429  Sterimol/B3: 6.42902
  Sterimol/B4: 9.69108  Sterimol/L: 22.3489 
 
 Surface and Volume Properties
  Accessible surface: 764.454  Positive charged surface: 515.475  Negative charged surface: 248.979  Volume: 417.625
  Hydrophobic surface: 544.081  Hydrophilic surface: 220.373
 
 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.