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PUBCHEM-ZINC04679078

 MMsINC code: MMs03154207
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1c2cc(ccc2OC1)-c1n(CCOC)c(nc1)NCc1ccc(cc1)C(C)C
InChI:   InChI=1/C23H27N3O3/c1-16(2)18-6-4-17(5-7-18)13-24-23-25-14-20(26(23)10-11-27-3)19-8-9-21-22(12-19)29-15-28-21/h4-9,12,14,16H,10-11,13,15H2,1-3H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -6.04649  SlogP: 5.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309471  Sterimol/B1: 3.15349  Sterimol/B2: 4.04033  Sterimol/B3: 4.11023
  Sterimol/B4: 7.15553  Sterimol/L: 21.6106 
 
 Surface and Volume Properties
  Accessible surface: 709.037  Positive charged surface: 519.125  Negative charged surface: 189.912  Volume: 393.875
  Hydrophobic surface: 567.715  Hydrophilic surface: 141.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.