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ENAMINE-ZINC02626686

 MMsINC code: MMs01259281
Type: Neutral
Formula: C22H26N4O4
SMILES:   O(C)c1ccccc1N1CCN(CC1)CC=1NC(=O)c2cc(OC)c(OC)cc2N=1
InChI:   InChI=1/C22H26N4O4/c1-28-18-7-5-4-6-17(18)26-10-8-25(9-11-26)14-21-23-16-13-20(30-3)19(29-2)12-15(16)22(27)24-21/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.474 g/mol  logS: -4.11107  SlogP: 2.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604375  Sterimol/B1: 2.18992  Sterimol/B2: 4.77  Sterimol/B3: 5.88018
  Sterimol/B4: 6.89753  Sterimol/L: 19.0432 
 
 Surface and Volume Properties
  Accessible surface: 700.535  Positive charged surface: 557.801  Negative charged surface: 142.734  Volume: 388.625
  Hydrophobic surface: 584.676  Hydrophilic surface: 115.859
 
 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


MMs01259282
ENAMINE-ZINC02626686