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COMGENEX-ZINC06868752

 MMsINC code: MMs01217116
Type: Neutral
Formula: C22H28N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC1CC1)c1nc(cc(n1)N1CCCC1)CC
InChI:   InChI=1/C22H28N4OS/c1-2-19-13-20(26-11-3-4-12-26)25-22(24-19)28-15-17-7-9-18(10-8-17)21(27)23-14-16-5-6-16/h7-10,13,16H,2-6,11-12,14-15H2,1H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=89.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.559 g/mol  logS: -5.75983  SlogP: 4.33767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459366  Sterimol/B1: 2.31957  Sterimol/B2: 2.5297  Sterimol/B3: 6.12663
  Sterimol/B4: 9.67117  Sterimol/L: 21.4455 
 
 Surface and Volume Properties
  Accessible surface: 737.746  Positive charged surface: 500.569  Negative charged surface: 237.177  Volume: 399.75
  Hydrophobic surface: 547.67  Hydrophilic surface: 190.076
 
 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.