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PUBCHEM-ZINC05139361

 MMsINC code: MMs03211363
Type: Neutral
Formula: C24H25N3O
SMILES:   Oc1ccc(Nc2c3c(ncc2)cc2c(c3)cccc2)cc1CN(CC)CC
InChI:   InChI=1/C24H25N3O/c1-3-27(4-2)16-19-13-20(9-10-24(19)28)26-22-11-12-25-23-15-18-8-6-5-7-17(18)14-21(22)23/h5-15,28H,3-4,16H2,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.484 g/mol  logS: -5.63554  SlogP: 5.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940185  Sterimol/B1: 2.81976  Sterimol/B2: 3.21562  Sterimol/B3: 6.37756
  Sterimol/B4: 7.20445  Sterimol/L: 18.818 
 
 Surface and Volume Properties
  Accessible surface: 646.363  Positive charged surface: 418.001  Negative charged surface: 212.915  Volume: 376.75
  Hydrophobic surface: 531  Hydrophilic surface: 115.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03211364
PUBCHEM-ZINC05139361