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COMGENEX-ZINC04528429

 MMsINC code: MMs01145880
Type: Neutral
Formula: C23H33N3O2S
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(C(CC)C)C(=O)NCCCC
InChI:   InChI=1/C23H33N3O2S/c1-4-6-14-24-23(28)26(19(3)5-2)18-22(27)25(17-21-13-10-15-29-21)16-20-11-8-7-9-12-20/h7-13,15,19H,4-6,14,16-18H2,1-3H3,(H,24,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.602 g/mol  logS: -4.80778  SlogP: 5.4199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156267  Sterimol/B1: 2.73987  Sterimol/B2: 5.07441  Sterimol/B3: 5.63708
  Sterimol/B4: 8.73833  Sterimol/L: 17.7618 
 
 Surface and Volume Properties
  Accessible surface: 701.5  Positive charged surface: 456.963  Negative charged surface: 244.537  Volume: 426
  Hydrophobic surface: 599.567  Hydrophilic surface: 101.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.