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ENAMINE-ZINC02659914

 MMsINC code: MMs01281494
Type: Neutral
Formula: C20H23N3O4S
SMILES:   s1cccc1C(=O)N(C)c1ccc(OCC(=O)N2CCC(CC2)C(=O)N)cc1
InChI:   InChI=1/C20H23N3O4S/c1-22(20(26)17-3-2-12-28-17)15-4-6-16(7-5-15)27-13-18(24)23-10-8-14(9-11-23)19(21)25/h2-7,12,14H,8-11,13H2,1H3,(H2,21,25)

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Potential Energy
Epot(MMFF94)=139.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -3.75993  SlogP: 2.1274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195498  Sterimol/B1: 3.0015  Sterimol/B2: 3.67119  Sterimol/B3: 3.89837
  Sterimol/B4: 6.40609  Sterimol/L: 20.8082 
 
 Surface and Volume Properties
  Accessible surface: 658.821  Positive charged surface: 411.703  Negative charged surface: 247.118  Volume: 364.5
  Hydrophobic surface: 491.238  Hydrophilic surface: 167.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.