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ENAMINE-ZINC05794239

 MMsINC code: MMs01639478
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S(CC(=O)N1CC(CC(C1)C)C)c1oc(nn1)-c1cc(cc(c1)C)C
InChI:   InChI=1/C19H25N3O2S/c1-12-5-13(2)8-16(7-12)18-20-21-19(24-18)25-11-17(23)22-9-14(3)6-15(4)10-22/h5,7-8,14-15H,6,9-11H2,1-4H3/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=65.1448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -7.14716  SlogP: 3.95004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238758  Sterimol/B1: 2.2958  Sterimol/B2: 3.57969  Sterimol/B3: 3.60725
  Sterimol/B4: 7.20529  Sterimol/L: 18.8345 
 
 Surface and Volume Properties
  Accessible surface: 650.703  Positive charged surface: 408.957  Negative charged surface: 241.747  Volume: 352.25
  Hydrophobic surface: 481.849  Hydrophilic surface: 168.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.