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COMGENEX-ZINC04875898

 MMsINC code: MMs01165306
Type: Neutral
Formula: C25H36N2O2S
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(C(CC)C)C(=O)CCCCCC
InChI:   InChI=1/C25H36N2O2S/c1-4-6-7-11-16-24(28)27(21(3)5-2)20-25(29)26(19-23-15-12-17-30-23)18-22-13-9-8-10-14-22/h8-10,12-15,17,21H,4-7,11,16,18-20H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.641 g/mol  logS: -6.19237  SlogP: 6.4072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163903  Sterimol/B1: 2.45795  Sterimol/B2: 6.03276  Sterimol/B3: 6.83465
  Sterimol/B4: 8.27144  Sterimol/L: 19.873 
 
 Surface and Volume Properties
  Accessible surface: 753.468  Positive charged surface: 492.785  Negative charged surface: 260.683  Volume: 451.5
  Hydrophobic surface: 657.004  Hydrophilic surface: 96.464
 
 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.