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CHEMDIV-ZINC04787949

 MMsINC code: MMs00954549
Type: Neutral
Formula: C23H25N3O5
SMILES:   o1nc(cc1-c1cc(OC)c(OC)cc1)C(=O)N1CCN(CC1)c1ccccc1OC
InChI:   InChI=1/C23H25N3O5/c1-28-19-7-5-4-6-18(19)25-10-12-26(13-11-25)23(27)17-15-21(31-24-17)16-8-9-20(29-2)22(14-16)30-3/h4-9,14-15H,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=220.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.6412  SlogP: 3.3298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505661  Sterimol/B1: 2.5601  Sterimol/B2: 4.58697  Sterimol/B3: 6.20996
  Sterimol/B4: 7.10055  Sterimol/L: 21.5671 
 
 Surface and Volume Properties
  Accessible surface: 722.187  Positive charged surface: 535.832  Negative charged surface: 186.355  Volume: 397.375
  Hydrophobic surface: 633.609  Hydrophilic surface: 88.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.