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PUBCHEM-ZINC04687458

MMsINC code: MMs03156441

Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(Nc1ccc(N2CCN(CC2)C(=O)C(C)C)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27N3O2/c1-18(2)25(30)28-15-13-27(14-16-28)23-11-9-22(10-12-23)26-24(29)21-8-7-19-5-3-4-6-20(19)17-21/h3-12,17-18H,13-16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=173.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -5.78648  SlogP: 4.3967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256317  Sterimol/B1: 3.31662  Sterimol/B2: 4.00116  Sterimol/B3: 4.38785
  Sterimol/B4: 4.4237  Sterimol/L: 23.4409 
 
 Surface and Volume Properties
  Accessible surface: 699.617  Positive charged surface: 437.424  Negative charged surface: 251.261  Volume: 402.25
  Hydrophobic surface: 587.364  Hydrophilic surface: 112.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.