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COMGENEX-ZINC06694931

 MMsINC code: MMs01186523
Type: Neutral
Formula: C22H30N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)N1CCOCC1)c1nc(C)c(C)c(n1)N(CCC)C
InChI:   InChI=1/C22H30N4O2S/c1-5-9-25(4)20-16(2)17(3)23-22(24-20)29-15-18-7-6-8-19(14-18)21(27)26-10-12-28-13-11-26/h6-8,14H,5,9-13,15H2,1-4H3

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Potential Energy
Epot(MMFF94)=134.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.574 g/mol  logS: -5.25191  SlogP: 3.97074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740893  Sterimol/B1: 2.15908  Sterimol/B2: 3.90211  Sterimol/B3: 5.6014
  Sterimol/B4: 9.31878  Sterimol/L: 19.2104 
 
 Surface and Volume Properties
  Accessible surface: 745.039  Positive charged surface: 536.923  Negative charged surface: 208.116  Volume: 408.375
  Hydrophobic surface: 614.37  Hydrophilic surface: 130.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.