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ASINEX-ZINC04386842

 MMsINC code: MMs00331510
Type: Neutral
Formula: C24H25N3O3
SMILES:   o1cccc1C(=O)NCCCc1nc2c(n1CCOc1ccccc1C)cccc2
InChI:   InChI=1/C24H25N3O3/c1-18-8-2-5-11-21(18)30-17-15-27-20-10-4-3-9-19(20)26-23(27)13-6-14-25-24(28)22-12-7-16-29-22/h2-5,7-12,16H,6,13-15,17H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.482 g/mol  logS: -5.46444  SlogP: 4.64569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148561  Sterimol/B1: 2.2026  Sterimol/B2: 2.85515  Sterimol/B3: 6.40179
  Sterimol/B4: 10.5766  Sterimol/L: 18.1168 
 
 Surface and Volume Properties
  Accessible surface: 731.856  Positive charged surface: 438.577  Negative charged surface: 293.279  Volume: 401.875
  Hydrophobic surface: 647.895  Hydrophilic surface: 83.961
 
 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.