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COMGENEX-ZINC04526780

 MMsINC code: MMs01144973
Type: Neutral
Formula: C25H27N3OS
SMILES:   S(Cc1cc(ccc1)C(=O)NC1CCCCC1)c1nnc(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H27N3OS/c1-18-10-12-20(13-11-18)23-14-15-24(28-27-23)30-17-19-6-5-7-21(16-19)25(29)26-22-8-3-2-4-9-22/h5-7,10-16,22H,2-4,8-9,17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.577 g/mol  logS: -7.70649  SlogP: 6.07322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03092  Sterimol/B1: 3.06539  Sterimol/B2: 3.38465  Sterimol/B3: 5.6233
  Sterimol/B4: 7.09815  Sterimol/L: 24.4406 
 
 Surface and Volume Properties
  Accessible surface: 756.385  Positive charged surface: 449.255  Negative charged surface: 301.82  Volume: 416.5
  Hydrophobic surface: 646.552  Hydrophilic surface: 109.833
 
 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.