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ASINEX-ZINC01329304

 MMsINC code: MMs00236613
Type: Neutral
Formula: C22H26N4OS
SMILES:   S(CC(=O)N1CCCCC1C)c1ncccc1-c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C22H26N4OS/c1-14-11-18-19(12-15(14)2)25-21(24-18)17-8-6-9-23-22(17)28-13-20(27)26-10-5-4-7-16(26)3/h6,8-9,11-12,16H,4-5,7,10,13H2,1-3H3,(H,24,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.543 g/mol  logS: -6.66054  SlogP: 4.73484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178466  Sterimol/B1: 3.04719  Sterimol/B2: 3.23042  Sterimol/B3: 4.02075
  Sterimol/B4: 9.0594  Sterimol/L: 18.7047 
 
 Surface and Volume Properties
  Accessible surface: 681.526  Positive charged surface: 480.194  Negative charged surface: 201.331  Volume: 387.625
  Hydrophobic surface: 593.391  Hydrophilic surface: 88.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.