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PUBCHEM-ZINC06757325

 MMsINC code: MMs03852989
Type: Neutral
Formula: C23H23N3O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)N1CCc2c(C1)cccc2)CO
InChI:   InChI=1/C23H23N3O4/c27-15-20(23(30)26-12-9-16-5-1-2-6-17(16)14-26)24-22(29)19-13-18(7-8-21(19)28)25-10-3-4-11-25/h1-8,10-11,13,20,27-28H,9,12,14-15H2,(H,24,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.454 g/mol  logS: -3.14596  SlogP: 2.12487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063805  Sterimol/B1: 2.21777  Sterimol/B2: 5.47557  Sterimol/B3: 5.7988
  Sterimol/B4: 6.55523  Sterimol/L: 19.1915 
 
 Surface and Volume Properties
  Accessible surface: 686.19  Positive charged surface: 392.252  Negative charged surface: 293.938  Volume: 385.125
  Hydrophobic surface: 507.211  Hydrophilic surface: 178.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.