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ASINEX-ZINC04517005

 MMsINC code: MMs00347464
Type: Neutral
Formula: C22H25N3O4
SMILES:   o1nc(nc1CN(C(C)C)C(=O)COc1cc(OC)ccc1)-c1cc(ccc1)C
InChI:   InChI=1/C22H25N3O4/c1-15(2)25(21(26)14-28-19-10-6-9-18(12-19)27-4)13-20-23-22(24-29-20)17-8-5-7-16(3)11-17/h5-12,15H,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -6.24731  SlogP: 4.13602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604137  Sterimol/B1: 2.36669  Sterimol/B2: 3.73205  Sterimol/B3: 5.59974
  Sterimol/B4: 8.94453  Sterimol/L: 19.8125 
 
 Surface and Volume Properties
  Accessible surface: 704.47  Positive charged surface: 449.442  Negative charged surface: 255.027  Volume: 383.125
  Hydrophobic surface: 580.257  Hydrophilic surface: 124.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.