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COMGENEX-ZINC04781018

 MMsINC code: MMs01159869
Type: Neutral
Formula: C25H36N2O2S
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(C(=O)CCCCC)CC(CC)C
InChI:   InChI=1/C25H36N2O2S/c1-4-6-8-15-24(28)26(17-21(3)5-2)20-25(29)27(19-23-14-11-16-30-23)18-22-12-9-7-10-13-22/h7,9-14,16,21H,4-6,8,15,17-20H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.641 g/mol  logS: -6.06693  SlogP: 6.2647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209432  Sterimol/B1: 3.38296  Sterimol/B2: 5.21437  Sterimol/B3: 6.90798
  Sterimol/B4: 9.08234  Sterimol/L: 18.2941 
 
 Surface and Volume Properties
  Accessible surface: 766.021  Positive charged surface: 494.716  Negative charged surface: 271.305  Volume: 450
  Hydrophobic surface: 659.627  Hydrophilic surface: 106.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.