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PUBCHEM-ZINC06757872

 MMsINC code: MMs03853378
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1c2c(CCN(C2)CC)c(C#N)c1NC(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C19H21N3OS/c1-4-22-8-7-15-16(10-20)19(24-17(15)11-22)21-18(23)14-6-5-12(2)13(3)9-14/h5-6,9H,4,7-8,11H2,1-3H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -5.1541  SlogP: 4.13329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145873  Sterimol/B1: 2.39137  Sterimol/B2: 2.52846  Sterimol/B3: 3.91587
  Sterimol/B4: 8.01147  Sterimol/L: 18.4987 
 
 Surface and Volume Properties
  Accessible surface: 609.714  Positive charged surface: 383.547  Negative charged surface: 226.167  Volume: 330.875
  Hydrophobic surface: 482.467  Hydrophilic surface: 127.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03853379
PUBCHEM-ZINC06757872