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ANALYTICONDISCOVERY-ZINC03841667

 MMsINC code: MMs00028395
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C)c1cc(c2c(C(O)C(CC2)C(C(=O)NCc2cccnc2)C)c1C)C
InChI:   InChI=1/C22H28N2O3/c1-13-10-19(27-4)15(3)20-17(13)7-8-18(21(20)25)14(2)22(26)24-12-16-6-5-9-23-11-16/h5-6,9-11,14,18,21,25H,7-8,12H2,1-4H3,(H,24,26)/t14-,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.2551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -3.38211  SlogP: 3.61721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391051  Sterimol/B1: 2.82867  Sterimol/B2: 3.36863  Sterimol/B3: 3.65731
  Sterimol/B4: 7.40153  Sterimol/L: 18.9848 
 
 Surface and Volume Properties
  Accessible surface: 653.82  Positive charged surface: 482.375  Negative charged surface: 171.445  Volume: 370.125
  Hydrophobic surface: 554.432  Hydrophilic surface: 99.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.