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PUBCHEM-ZINC06912310

 MMsINC code: MMs03901849
Type: Neutral
Formula: C21H21N3OS
SMILES:   s1cccc1CC(=O)NCCn1c2c(c3c1nc(cc3C)C)cccc2
InChI:   InChI=1/C21H21N3OS/c1-14-12-15(2)23-21-20(14)17-7-3-4-8-18(17)24(21)10-9-22-19(25)13-16-6-5-11-26-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.485 g/mol  logS: -6.46287  SlogP: 4.49311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661442  Sterimol/B1: 2.62798  Sterimol/B2: 4.86059  Sterimol/B3: 5.82315
  Sterimol/B4: 6.88316  Sterimol/L: 17.5957 
 
 Surface and Volume Properties
  Accessible surface: 655.043  Positive charged surface: 380.667  Negative charged surface: 262.453  Volume: 354.625
  Hydrophobic surface: 607.358  Hydrophilic surface: 47.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.