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ENAMINE-ZINC03446125

 MMsINC code: MMs01447522
Type: Neutral
Formula: C18H19N3OS
SMILES:   s1nc(N2CCN(CC2)c2ccc(OC)cc2)c2c1cccc2
InChI:   InChI=1/C18H19N3OS/c1-22-15-8-6-14(7-9-15)20-10-12-21(13-11-20)18-16-4-2-3-5-17(16)23-19-18/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.436 g/mol  logS: -4.09265  SlogP: 3.6315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383829  Sterimol/B1: 2.48253  Sterimol/B2: 4.10679  Sterimol/B3: 4.16484
  Sterimol/B4: 4.80483  Sterimol/L: 18.5481 
 
 Surface and Volume Properties
  Accessible surface: 562.883  Positive charged surface: 407.418  Negative charged surface: 150.862  Volume: 309.25
  Hydrophobic surface: 512.173  Hydrophilic surface: 50.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.