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PUBCHEM-ZINC06929368

 MMsINC code: MMs03904974
Type: Neutral
Formula: C23H22N4O4
SMILES:   o1cccc1-c1nc(n(n1)C(=O)C(Oc1ccccc1)C)NCc1ccc(OC)cc1
InChI:   InChI=1/C23H22N4O4/c1-16(31-19-7-4-3-5-8-19)22(28)27-23(25-21(26-27)20-9-6-14-30-20)24-15-17-10-12-18(29-2)13-11-17/h3-14,16H,15H2,1-2H3,(H,24,25,26)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -6.90622  SlogP: 4.5329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549241  Sterimol/B1: 2.18576  Sterimol/B2: 6.081  Sterimol/B3: 6.57747
  Sterimol/B4: 9.67696  Sterimol/L: 18.8723 
 
 Surface and Volume Properties
  Accessible surface: 745.038  Positive charged surface: 450.794  Negative charged surface: 294.245  Volume: 398
  Hydrophobic surface: 626.693  Hydrophilic surface: 118.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.