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ASINEX-ZINC00804877

 MMsINC code: MMs00172150
Type: Neutral
Formula: C23H25N3O3
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1C(=O)N1CCCCC1)-c1ccccc1
InChI:   InChI=1/C23H25N3O3/c1-28-20-12-11-17(15-21(20)29-2)22-19(23(27)25-13-7-4-8-14-25)16-26(24-22)18-9-5-3-6-10-18/h3,5-6,9-12,15-16H,4,7-8,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.82902  SlogP: 4.1826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672253  Sterimol/B1: 2.67274  Sterimol/B2: 4.52333  Sterimol/B3: 6.7787
  Sterimol/B4: 7.66556  Sterimol/L: 17.1559 
 
 Surface and Volume Properties
  Accessible surface: 677.051  Positive charged surface: 467.629  Negative charged surface: 209.423  Volume: 383.375
  Hydrophobic surface: 611.084  Hydrophilic surface: 65.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.