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ASINEX-ZINC04848594

 MMsINC code: MMs00378981
Type: Neutral
Formula: C22H26N4O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCNC(=O)c1cc(OC)ccc1)CC
InChI:   InChI=1/C22H26N4O2S/c1-3-18-25-20(19-16-9-4-5-10-17(16)29-22(19)26-18)23-11-12-24-21(27)14-7-6-8-15(13-14)28-2/h6-8,13H,3-5,9-12H2,1-2H3,(H,24,27)(H,23,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.542 g/mol  logS: -5.93411  SlogP: 3.98291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156878  Sterimol/B1: 2.12422  Sterimol/B2: 2.55266  Sterimol/B3: 3.74523
  Sterimol/B4: 11.0805  Sterimol/L: 20.4439 
 
 Surface and Volume Properties
  Accessible surface: 720.174  Positive charged surface: 501.927  Negative charged surface: 213.057  Volume: 394.125
  Hydrophobic surface: 602.43  Hydrophilic surface: 117.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.