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ASINEX-ZINC04861500

 MMsINC code: MMs00388176
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1cccc1CN(CC1=Cc2cc(OCC)ccc2NC1=O)C(=O)N1CCCC1
InChI:   InChI=1/C22H25N3O3S/c1-2-28-18-7-8-20-16(13-18)12-17(21(26)23-20)14-25(15-19-6-5-11-29-19)22(27)24-9-3-4-10-24/h5-8,11-13H,2-4,9-10,14-15H2,1H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.53113  SlogP: 4.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061388  Sterimol/B1: 3.06192  Sterimol/B2: 4.29182  Sterimol/B3: 4.39903
  Sterimol/B4: 6.2425  Sterimol/L: 19.614 
 
 Surface and Volume Properties
  Accessible surface: 673.414  Positive charged surface: 439.981  Negative charged surface: 233.433  Volume: 388.875
  Hydrophobic surface: 551.797  Hydrophilic surface: 121.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.