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COMGENEX-ZINC04510953

 MMsINC code: MMs01143615
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1cc(nc1CN(CCC(C)C)C(=O)Nc1c2c(ccc1)cccc2)C(OCC)=O
InChI:   InChI=1/C23H27N3O3S/c1-4-29-22(27)20-15-30-21(24-20)14-26(13-12-16(2)3)23(28)25-19-11-7-9-17-8-5-6-10-18(17)19/h5-11,15-16H,4,12-14H2,1-3H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=81.8838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -6.09071  SlogP: 5.8196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140345  Sterimol/B1: 4.08094  Sterimol/B2: 5.13689  Sterimol/B3: 6.59141
  Sterimol/B4: 7.2981  Sterimol/L: 16.5021 
 
 Surface and Volume Properties
  Accessible surface: 740.443  Positive charged surface: 447.483  Negative charged surface: 282.875  Volume: 409.75
  Hydrophobic surface: 606.281  Hydrophilic surface: 134.162
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.