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ASINEX-ZINC05001645

 MMsINC code: MMs00430929
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-/m0/s1

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Potential Energy
Epot(MMFF94)=64.5232 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: 0.136986  Sterimol/B1: 4.52332  Sterimol/B2: 4.53394  Sterimol/B3: 4.71966
  Sterimol/B4: 7.59777  Sterimol/L: 17.5848 
 
 Surface and Volume Properties
  Accessible surface: 684.09  Positive charged surface: 484.991  Negative charged surface: 199.098  Volume: 403.375
  Hydrophobic surface: 593.353  Hydrophilic surface: 90.737
 
 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.