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IFLAB-ZINC04939884

 MMsINC code: MMs02067462
Type: Neutral
Formula: C22H22N4O3
SMILES:   O1CCN(CC1)c1nnc(cc1)-c1cc(NC(=O)c2cc(OC)ccc2)ccc1
InChI:   InChI=1/C22H22N4O3/c1-28-19-7-3-5-17(15-19)22(27)23-18-6-2-4-16(14-18)20-8-9-21(25-24-20)26-10-12-29-13-11-26/h2-9,14-15H,10-13H2,1H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=179.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -5.06526  SlogP: 3.2411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189789  Sterimol/B1: 2.37194  Sterimol/B2: 2.47579  Sterimol/B3: 3.61057
  Sterimol/B4: 10.7118  Sterimol/L: 19.2182 
 
 Surface and Volume Properties
  Accessible surface: 676.949  Positive charged surface: 451.662  Negative charged surface: 219.609  Volume: 371.125
  Hydrophobic surface: 568.08  Hydrophilic surface: 108.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.