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ASINEX-ZINC04550826

 MMsINC code: MMs00351512
Type: Neutral
Formula: C21H21N3O3
SMILES:   O(C)c1ccc(cc1)C1N2N(C3C1C(=O)N(C3=O)c1ccccc1)CCC2
InChI:   InChI=1/C21H21N3O3/c1-27-16-10-8-14(9-11-16)18-17-19(23-13-5-12-22(18)23)21(26)24(20(17)25)15-6-3-2-4-7-15/h2-4,6-11,17-19H,5,12-13H2,1H3/t17-,18+,19+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -3.52516  SlogP: 2.3263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228392  Sterimol/B1: 4.18092  Sterimol/B2: 4.21523  Sterimol/B3: 5.21045
  Sterimol/B4: 6.43546  Sterimol/L: 13.1998 
 
 Surface and Volume Properties
  Accessible surface: 544.821  Positive charged surface: 373.056  Negative charged surface: 171.765  Volume: 333.625
  Hydrophobic surface: 479.076  Hydrophilic surface: 65.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.