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PUBCHEM-ZINC06856752

 MMsINC code: MMs03876928
Type: Neutral
Formula: C25H27N3OS
SMILES:   s1c(ccc1C(=O)Nc1ccc(cc1)CCCC)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C25H27N3OS/c1-3-5-8-18-11-13-19(14-12-18)26-25(29)23-16-15-22(30-23)24-27-20-9-6-7-10-21(20)28(24)17-4-2/h6-7,9-16H,3-5,8,17H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -8.67827  SlogP: 7.03607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023346  Sterimol/B1: 2.53917  Sterimol/B2: 4.00836  Sterimol/B3: 4.44833
  Sterimol/B4: 6.40361  Sterimol/L: 24.0442 
 
 Surface and Volume Properties
  Accessible surface: 746.717  Positive charged surface: 456.614  Negative charged surface: 290.103  Volume: 416.25
  Hydrophobic surface: 639.812  Hydrophilic surface: 106.905
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.