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ENAMINE-ZINC03295219

 MMsINC code: MMs01355481
Type: Neutral
Formula: C22H27N3O2S
SMILES:   S=C(NC(=O)c1ccc(cc1)C(C)(C)C)N1CCN(CC1)c1ccc(O)cc1
InChI:   InChI=1/C22H27N3O2S/c1-22(2,3)17-6-4-16(5-7-17)20(27)23-21(28)25-14-12-24(13-15-25)18-8-10-19(26)11-9-18/h4-11,26H,12-15H2,1-3H3,(H,23,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -6.65367  SlogP: 3.5266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338158  Sterimol/B1: 2.14404  Sterimol/B2: 3.87599  Sterimol/B3: 5.25015
  Sterimol/B4: 7.10061  Sterimol/L: 20.4178 
 
 Surface and Volume Properties
  Accessible surface: 680.333  Positive charged surface: 423.709  Negative charged surface: 256.624  Volume: 387.25
  Hydrophobic surface: 474.97  Hydrophilic surface: 205.363
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.