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ENAMINE-ZINC03286136

 MMsINC code: MMs01350624
Type: Neutral
Formula: C19H24N2OS
SMILES:   s1c2c(nc1CCC(=O)NC(C)C1C3CC(C1)CC3)cccc2
InChI:   InChI=1/C19H24N2OS/c1-12(15-11-13-6-7-14(15)10-13)20-18(22)8-9-19-21-16-4-2-3-5-17(16)23-19/h2-5,12-15H,6-11H2,1H3,(H,20,22)/t12-,13+,14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.48 g/mol  logS: -4.90609  SlogP: 4.16977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439201  Sterimol/B1: 2.07943  Sterimol/B2: 3.43794  Sterimol/B3: 3.87897
  Sterimol/B4: 6.64908  Sterimol/L: 18.8509 
 
 Surface and Volume Properties
  Accessible surface: 601.884  Positive charged surface: 392.735  Negative charged surface: 209.149  Volume: 329.625
  Hydrophobic surface: 528.438  Hydrophilic surface: 73.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.