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COMGENEX-ZINC04587181

 MMsINC code: MMs01149357
Type: Neutral
Formula: C24H35N3O2S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)CCCCCC)C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C24H35N3O2S/c1-6-7-8-9-10-19-11-13-20(14-12-19)24(29)27(18(4)5)15-22-26-21(16-30-22)23(28)25-17(2)3/h11-14,16-18H,6-10,15H2,1-5H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=81.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.629 g/mol  logS: -6.55228  SlogP: 5.72127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663145  Sterimol/B1: 3.04477  Sterimol/B2: 3.87643  Sterimol/B3: 5.11412
  Sterimol/B4: 8.43881  Sterimol/L: 20.9352 
 
 Surface and Volume Properties
  Accessible surface: 781.68  Positive charged surface: 514.06  Negative charged surface: 267.62  Volume: 442.125
  Hydrophobic surface: 622.675  Hydrophilic surface: 159.005
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.