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COMGENEX-ZINC00963518

 MMsINC code: MMs01128470
Type: Neutral
Formula: C22H29N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1ccccc1CC)C1CCCCC1)C(OCC)=O
InChI:   InChI=1/C22H29N3O3S/c1-3-16-10-8-9-13-18(16)24-22(27)25(17-11-6-5-7-12-17)14-20-23-19(15-29-20)21(26)28-4-2/h8-10,13,15,17H,3-7,11-12,14H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=75.6951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.558 g/mol  logS: -4.80024  SlogP: 5.51537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946677  Sterimol/B1: 2.29976  Sterimol/B2: 2.89651  Sterimol/B3: 5.20454
  Sterimol/B4: 9.48963  Sterimol/L: 18.0847 
 
 Surface and Volume Properties
  Accessible surface: 691.86  Positive charged surface: 462.725  Negative charged surface: 229.135  Volume: 404
  Hydrophobic surface: 583.041  Hydrophilic surface: 108.819
 
 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.