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IBS-ZINC06661876

 MMsINC code: MMs01962254
Type: Neutral
Formula: C22H25N3O3
SMILES:   O(CC)c1cc(ccc1OCC)C(=O)NCCc1[nH]c(nc1)-c1ccccc1
InChI:   InChI=1/C22H25N3O3/c1-3-27-19-11-10-17(14-20(19)28-4-2)22(26)23-13-12-18-15-24-21(25-18)16-8-6-5-7-9-16/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,23,26)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.46 g/mol  logS: -5.55836  SlogP: 3.84657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359174  Sterimol/B1: 2.55434  Sterimol/B2: 4.08228  Sterimol/B3: 5.16598
  Sterimol/B4: 9.09741  Sterimol/L: 22.0279 
 
 Surface and Volume Properties
  Accessible surface: 729.054  Positive charged surface: 501.353  Negative charged surface: 227.701  Volume: 382.375
  Hydrophobic surface: 598.463  Hydrophilic surface: 130.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.