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ASINEX-ZINC04092175

MMsINC code: MMs00302529

Type: Neutral
Formula: C22H27N3O3
SMILES:   O(CCC)c1ccc(cc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)C)cc1
InChI:   InChI=1/C22H27N3O3/c1-3-16-28-21-10-4-18(5-11-21)22(27)23-19-6-8-20(9-7-19)25-14-12-24(13-15-25)17(2)26/h4-11H,3,12-16H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=166.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.08442  SlogP: 3.3962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211092  Sterimol/B1: 2.25727  Sterimol/B2: 3.27226  Sterimol/B3: 4.36545
  Sterimol/B4: 6.23072  Sterimol/L: 24.1719 
 
 Surface and Volume Properties
  Accessible surface: 700.035  Positive charged surface: 471.375  Negative charged surface: 228.66  Volume: 378.375
  Hydrophobic surface: 579.437  Hydrophilic surface: 120.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.