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ASINEX-ZINC05001646

 MMsINC code: MMs00430930
Type: Neutral
Formula: C22H30N4OS
SMILES:   S(CC)c1nnc(n1C)C1N(CCC1)C(=O)C(C1CCCC1)c1ccccc1
InChI:   InChI=1/C22H30N4OS/c1-3-28-22-24-23-20(25(22)2)18-14-9-15-26(18)21(27)19(17-12-7-8-13-17)16-10-5-4-6-11-16/h4-6,10-11,17-19H,3,7-9,12-15H2,1-2H3/t18-,19+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.575 g/mol  logS: -6.24206  SlogP: 5.0193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230597  Sterimol/B1: 3.87607  Sterimol/B2: 4.38695  Sterimol/B3: 6.31742
  Sterimol/B4: 7.50234  Sterimol/L: 17.0569 
 
 Surface and Volume Properties
  Accessible surface: 688.068  Positive charged surface: 494.442  Negative charged surface: 193.626  Volume: 400.5
  Hydrophobic surface: 595.351  Hydrophilic surface: 92.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.