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ASINEX-ZINC04503435

 MMsINC code: MMs00344866
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1ccccc1C1N2N(C3C1C(=O)N(C3=O)c1ccc(OC)cc1)CCC2
InChI:   InChI=1/C22H23N3O4/c1-28-15-10-8-14(9-11-15)25-21(26)18-19(16-6-3-4-7-17(16)29-2)23-12-5-13-24(23)20(18)22(25)27/h3-4,6-11,18-20H,5,12-13H2,1-2H3/t18-,19+,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -3.57554  SlogP: 2.3349  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259017  Sterimol/B1: 3.77526  Sterimol/B2: 4.88705  Sterimol/B3: 4.89456
  Sterimol/B4: 7.55138  Sterimol/L: 13.9852 
 
 Surface and Volume Properties
  Accessible surface: 586.664  Positive charged surface: 424.537  Negative charged surface: 162.127  Volume: 357.875
  Hydrophobic surface: 527.29  Hydrophilic surface: 59.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.