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ASINEX-ZINC00908380

 MMsINC code: MMs00215961
Type: Neutral
Formula: C19H22N4O3S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1CC)COc1ccc(cc1)C
InChI:   InChI=1/C19H22N4O3S/c1-3-23-17(12-26-15-8-6-14(2)7-9-15)21-22-19(23)27-13-18(24)20-11-16-5-4-10-25-16/h4-10H,3,11-13H2,1-2H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -5.6438  SlogP: 3.98612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267097  Sterimol/B1: 2.30849  Sterimol/B2: 3.25022  Sterimol/B3: 3.57098
  Sterimol/B4: 7.69489  Sterimol/L: 23.0151 
 
 Surface and Volume Properties
  Accessible surface: 704.026  Positive charged surface: 411.265  Negative charged surface: 292.761  Volume: 364.875
  Hydrophobic surface: 530.604  Hydrophilic surface: 173.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.