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COMGENEX-ZINC04420264

MMsINC code: MMs01137936

Type: Neutral
Formula: C23H29N5OS
SMILES:   s1nc(nc1N(CCCC)CCC(=O)NCc1ncccc1)Cc1ccc(cc1)C
InChI:   InChI=1/C23H29N5OS/c1-3-4-14-28(15-12-22(29)25-17-20-7-5-6-13-24-20)23-26-21(27-30-23)16-19-10-8-18(2)9-11-19/h5-11,13H,3-4,12,14-17H2,1-2H3,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.585 g/mol  logS: -5.12054  SlogP: 4.41169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815835  Sterimol/B1: 3.43168  Sterimol/B2: 4.35732  Sterimol/B3: 4.71736
  Sterimol/B4: 10.5032  Sterimol/L: 18.0003 
 
 Surface and Volume Properties
  Accessible surface: 775.491  Positive charged surface: 554.714  Negative charged surface: 220.777  Volume: 424.625
  Hydrophobic surface: 652.176  Hydrophilic surface: 123.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.