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COMGENEX-ZINC00961263

 MMsINC code: MMs01127973
Type: Neutral
Formula: C22H32N4O2S
SMILES:   s1cc(nc1CN(CC(C)C)C(=O)Nc1ccccc1CC)C(=O)NCC(C)C
InChI:   InChI=1/C22H32N4O2S/c1-6-17-9-7-8-10-18(17)25-22(28)26(12-16(4)5)13-20-24-19(14-29-20)21(27)23-11-15(2)3/h7-10,14-16H,6,11-13H2,1-5H3,(H,23,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=61.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.59 g/mol  logS: -4.22779  SlogP: 5.04777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134343  Sterimol/B1: 2.31743  Sterimol/B2: 5.27792  Sterimol/B3: 6.87778
  Sterimol/B4: 7.81755  Sterimol/L: 19.2681 
 
 Surface and Volume Properties
  Accessible surface: 732.966  Positive charged surface: 465.399  Negative charged surface: 267.566  Volume: 421
  Hydrophobic surface: 570.845  Hydrophilic surface: 162.121
 
 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.