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ASINEX-ZINC00921144

 MMsINC code: MMs00221145
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C22H27N3O4/c1-4-27-18-13-15(14-19(28-5-2)21(18)29-6-3)22(26)23-12-11-20-24-16-9-7-8-10-17(16)25-20/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.7898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -4.74467  SlogP: 3.73147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024351  Sterimol/B1: 2.52338  Sterimol/B2: 2.75099  Sterimol/B3: 4.16978
  Sterimol/B4: 11.463  Sterimol/L: 21.1871 
 
 Surface and Volume Properties
  Accessible surface: 753.518  Positive charged surface: 526.226  Negative charged surface: 227.293  Volume: 389.875
  Hydrophobic surface: 586.518  Hydrophilic surface: 167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.