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PUBCHEM-ZINC04679079

 MMsINC code: MMs03154208
Type: Neutral
Formula: C22H25N3O5
SMILES:   O1c2cc(ccc2OC1)-c1n(CCOC)c(nc1)NCc1cccc(OC)c1OC
InChI:   InChI=1/C22H25N3O5/c1-26-10-9-25-17(15-7-8-18-20(11-15)30-14-29-18)13-24-22(25)23-12-16-5-4-6-19(27-2)21(16)28-3/h4-8,11,13H,9-10,12,14H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -4.64289  SlogP: 4.0873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688842  Sterimol/B1: 2.3885  Sterimol/B2: 4.44987  Sterimol/B3: 4.89957
  Sterimol/B4: 8.93394  Sterimol/L: 18.9907 
 
 Surface and Volume Properties
  Accessible surface: 707.72  Positive charged surface: 554.81  Negative charged surface: 152.91  Volume: 395.375
  Hydrophobic surface: 600.233  Hydrophilic surface: 107.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.