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COMGENEX-ZINC06801852

 MMsINC code: MMs01211250
Type: Neutral
Formula: C20H26N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NCC)c1nc(cc(n1)N1CCCC1)CC
InChI:   InChI=1/C20H26N4OS/c1-3-17-13-18(24-11-5-6-12-24)23-20(22-17)26-14-15-7-9-16(10-8-15)19(25)21-4-2/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,25)

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Potential Energy
Epot(MMFF94)=77.2281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.521 g/mol  logS: -5.45833  SlogP: 3.94757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507847  Sterimol/B1: 2.42204  Sterimol/B2: 2.55509  Sterimol/B3: 5.62148
  Sterimol/B4: 9.63147  Sterimol/L: 20.4888 
 
 Surface and Volume Properties
  Accessible surface: 691.736  Positive charged surface: 477.139  Negative charged surface: 214.597  Volume: 369.25
  Hydrophobic surface: 523.908  Hydrophilic surface: 167.828
 
 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.