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COMGENEX-ZINC00961249

 MMsINC code: MMs01127964
Type: Neutral
Formula: C22H32N4O2S
SMILES:   s1cc(nc1CN(CC(C)C)C(=O)Nc1ccc(cc1)CC)C(=O)NCC(C)C
InChI:   InChI=1/C22H32N4O2S/c1-6-17-7-9-18(10-8-17)24-22(28)26(12-16(4)5)13-20-25-19(14-29-20)21(27)23-11-15(2)3/h7-10,14-16H,6,11-13H2,1-5H3,(H,23,27)(H,24,28)

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Potential Energy
Epot(MMFF94)=56.3445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -4.54124  SlogP: 5.04777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545697  Sterimol/B1: 3.96198  Sterimol/B2: 4.35625  Sterimol/B3: 4.94974
  Sterimol/B4: 7.35354  Sterimol/L: 21.5275 
 
 Surface and Volume Properties
  Accessible surface: 759.013  Positive charged surface: 491.329  Negative charged surface: 267.683  Volume: 421.125
  Hydrophobic surface: 581.749  Hydrophilic surface: 177.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.