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ENAMINE-ZINC05695595

 MMsINC code: MMs01634777
Type: Neutral
Formula: C19H27N3OS
SMILES:   s1c2CC(CCc2c2c1N=C(NC2=O)CN(C)C1CCCCC1)C
InChI:   InChI=1/C19H27N3OS/c1-12-8-9-14-15(10-12)24-19-17(14)18(23)20-16(21-19)11-22(2)13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3,(H,20,21,23)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.511 g/mol  logS: -5.12952  SlogP: 3.91074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414322  Sterimol/B1: 2.89459  Sterimol/B2: 2.91194  Sterimol/B3: 4.59824
  Sterimol/B4: 5.8936  Sterimol/L: 18.924 
 
 Surface and Volume Properties
  Accessible surface: 602.722  Positive charged surface: 449.07  Negative charged surface: 153.653  Volume: 340.125
  Hydrophobic surface: 506.435  Hydrophilic surface: 96.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01634778
ENAMINE-ZINC05695595