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CHEMBRIDGE-ZINC04983287

 MMsINC code: MMs00819168
Type: Neutral
Formula: C28H27N3O
SMILES:   O=C(Nc1ccc(N2CCN(CC2)Cc2ccccc2)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C28H27N3O/c32-28(25-11-10-23-8-4-5-9-24(23)20-25)29-26-12-14-27(15-13-26)31-18-16-30(17-19-31)21-22-6-2-1-3-7-22/h1-15,20H,16-19,21H2,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.544 g/mol  logS: -6.97479  SlogP: 5.6807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431995  Sterimol/B1: 2.34935  Sterimol/B2: 3.3975  Sterimol/B3: 5.70589
  Sterimol/B4: 6.63874  Sterimol/L: 23.2912 
 
 Surface and Volume Properties
  Accessible surface: 737.066  Positive charged surface: 454.929  Negative charged surface: 273.475  Volume: 429.75
  Hydrophobic surface: 679.969  Hydrophilic surface: 57.097
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00819169
CHEMBRIDGE-ZINC04983287