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PUBCHEM-ZINC05879612

 MMsINC code: MMs03426152
Type: Neutral
Formula: C19H25N3O2S
SMILES:   S=C(N(Cc1ccc(OC)cc1)Cc1ncccc1)NCCCOC
InChI:   InChI=1/C19H25N3O2S/c1-23-13-5-12-21-19(25)22(15-17-6-3-4-11-20-17)14-16-7-9-18(24-2)10-8-16/h3-4,6-11H,5,12-15H2,1-2H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -3.77729  SlogP: 3.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572  Sterimol/B1: 2.48084  Sterimol/B2: 2.83162  Sterimol/B3: 4.95051
  Sterimol/B4: 11.0346  Sterimol/L: 17.3051 
 
 Surface and Volume Properties
  Accessible surface: 653.88  Positive charged surface: 481.693  Negative charged surface: 172.187  Volume: 359.375
  Hydrophobic surface: 569.488  Hydrophilic surface: 84.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.