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PUBCHEM-ZINC06159912

 MMsINC code: MMs03570999
Type: Neutral
Formula: C24H30N4OS
SMILES:   S=C(Nc1ccc(cc1)C(C)C)N(Cc1ccc(OC)cc1)CCCn1ccnc1
InChI:   InChI=1/C24H30N4OS/c1-19(2)21-7-9-22(10-8-21)26-24(30)28(15-4-14-27-16-13-25-18-27)17-20-5-11-23(29-3)12-6-20/h5-13,16,18-19H,4,14-15,17H2,1-3H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.597 g/mol  logS: -6.59276  SlogP: 5.8372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728651  Sterimol/B1: 3.35203  Sterimol/B2: 4.41467  Sterimol/B3: 8.54418
  Sterimol/B4: 9.17869  Sterimol/L: 16.5822 
 
 Surface and Volume Properties
  Accessible surface: 751.266  Positive charged surface: 525.452  Negative charged surface: 225.813  Volume: 429.875
  Hydrophobic surface: 614.95  Hydrophilic surface: 136.316
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.