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PUBCHEM-ZINC04239344

 MMsINC code: MMs03106823
Type: Neutral
Formula: C22H20N4O3
SMILES:   O1c2cc(ccc2OC1)-c1nc(NCCc2c3cc(OC)ccc3[nH]c2)ccn1
InChI:   InChI=1/C22H20N4O3/c1-27-16-3-4-18-17(11-16)15(12-25-18)6-8-23-21-7-9-24-22(26-21)14-2-5-19-20(10-14)29-13-28-19/h2-5,7,9-12,25H,6,8,13H2,1H3,(H,23,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -5.20587  SlogP: 4.01677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488039  Sterimol/B1: 2.53563  Sterimol/B2: 3.9302  Sterimol/B3: 5.38312
  Sterimol/B4: 8.84044  Sterimol/L: 20.8618 
 
 Surface and Volume Properties
  Accessible surface: 683.811  Positive charged surface: 476.691  Negative charged surface: 196.974  Volume: 364.25
  Hydrophobic surface: 513.05  Hydrophilic surface: 170.761
 
 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.