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ASINEX-ZINC04886130

 MMsINC code: MMs00394236
Type: Neutral
Formula: C23H27N3O4
SMILES:   O(C)c1cccc(OC)c1C(=O)NCCNc1nc2c(cc1C)cc(OCC)cc2
InChI:   InChI=1/C23H27N3O4/c1-5-30-17-9-10-18-16(14-17)13-15(2)22(26-18)24-11-12-25-23(27)21-19(28-3)7-6-8-20(21)29-4/h6-10,13-14H,5,11-12H2,1-4H3,(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.66043  SlogP: 3.80102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893293  Sterimol/B1: 2.55626  Sterimol/B2: 5.93212  Sterimol/B3: 5.94394
  Sterimol/B4: 8.95581  Sterimol/L: 20.6328 
 
 Surface and Volume Properties
  Accessible surface: 766.264  Positive charged surface: 550.898  Negative charged surface: 209.707  Volume: 404
  Hydrophobic surface: 653.193  Hydrophilic surface: 113.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.