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CHEMDIV-ZINC02721484

 MMsINC code: MMs00886286
Type: Neutral
Formula: C22H27N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NCCCc1nc2c(n1CC)cccc2
InChI:   InChI=1/C22H27N3O4/c1-5-25-17-10-7-6-9-16(17)24-20(25)11-8-12-23-22(26)15-13-18(27-2)21(29-4)19(14-15)28-3/h6-7,9-10,13-14H,5,8,11-12H2,1-4H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.475 g/mol  logS: -4.18603  SlogP: 3.71097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631773  Sterimol/B1: 2.53481  Sterimol/B2: 4.88038  Sterimol/B3: 5.57137
  Sterimol/B4: 7.0781  Sterimol/L: 19.6391 
 
 Surface and Volume Properties
  Accessible surface: 717.942  Positive charged surface: 538.541  Negative charged surface: 179.401  Volume: 391.25
  Hydrophobic surface: 608.099  Hydrophilic surface: 109.843
 
 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.