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COMGENEX-ZINC06839068

 MMsINC code: MMs01216926
Type: Neutral
Formula: C22H33N3O2S
SMILES:   s1cc(nc1CN(C(=O)C12CC3CC(C1)CC(C2)C3)CCC)C(=O)NCCC
InChI:   InChI=1/C22H33N3O2S/c1-3-5-23-20(26)18-14-28-19(24-18)13-25(6-4-2)21(27)22-10-15-7-16(11-22)9-17(8-15)12-22/h14-17H,3-13H2,1-2H3,(H,23,26)/t15-,16+,17-,22-

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Potential Energy
Epot(MMFF94)=121.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.591 g/mol  logS: -4.88135  SlogP: 4.5043  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904512  Sterimol/B1: 3.23256  Sterimol/B2: 3.55173  Sterimol/B3: 4.7601
  Sterimol/B4: 8.10726  Sterimol/L: 16.4949 
 
 Surface and Volume Properties
  Accessible surface: 675.085  Positive charged surface: 478.771  Negative charged surface: 196.314  Volume: 394.75
  Hydrophobic surface: 552.969  Hydrophilic surface: 122.116
 
 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.