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CHEMBRIDGE-ZINC04812534

 MMsINC code: MMs00789920
Type: Neutral
Formula: C19H21N3OS
SMILES:   S(CCN(C)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C
InChI:   InChI=1/C19H21N3OS/c1-14-8-10-15(11-9-14)22-18(23)16-6-4-5-7-17(16)20-19(22)24-13-12-21(2)3/h4-11H,12-13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -5.32897  SlogP: 3.93772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722098  Sterimol/B1: 2.37517  Sterimol/B2: 3.57749  Sterimol/B3: 3.71329
  Sterimol/B4: 11.8735  Sterimol/L: 14.8283 
 
 Surface and Volume Properties
  Accessible surface: 616.424  Positive charged surface: 425.73  Negative charged surface: 190.693  Volume: 335.25
  Hydrophobic surface: 557.335  Hydrophilic surface: 59.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00789921
CHEMBRIDGE-ZINC04812534