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COMGENEX-ZINC04508330

 MMsINC code: MMs01143163
Type: Neutral
Formula: C24H31N3O2S
SMILES:   s1cccc1CN(Cc1ccccc1)C(=O)CN(CC=C)C(=O)NC1CCCCC1
InChI:   InChI=1/C24H31N3O2S/c1-2-15-26(24(29)25-21-12-7-4-8-13-21)19-23(28)27(18-22-14-9-16-30-22)17-20-10-5-3-6-11-20/h2-3,5-6,9-11,14,16,21H,1,4,7-8,12-13,15,17-19H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.597 g/mol  logS: -4.87476  SlogP: 5.34  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052321  Sterimol/B1: 2.38243  Sterimol/B2: 3.1754  Sterimol/B3: 3.67249
  Sterimol/B4: 11.9874  Sterimol/L: 17.1659 
 
 Surface and Volume Properties
  Accessible surface: 716.372  Positive charged surface: 449.883  Negative charged surface: 266.49  Volume: 429
  Hydrophobic surface: 617.913  Hydrophilic surface: 98.459
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.