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PUBCHEM-ZINC00292365

 MMsINC code: MMs02651001
Type: Neutral
Formula: C21H23N3O
SMILES:   Oc1ccc2c(n(c(C)c2C#N)-c2ccccc2)c1CN(CC)CC
InChI:   InChI=1/C21H23N3O/c1-4-23(5-2)14-19-20(25)12-11-17-18(13-22)15(3)24(21(17)19)16-9-7-6-8-10-16/h6-12,25H,4-5,14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -4.22089  SlogP: 4.6244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268257  Sterimol/B1: 2.32396  Sterimol/B2: 6.20696  Sterimol/B3: 6.23347
  Sterimol/B4: 7.12607  Sterimol/L: 14.4568 
 
 Surface and Volume Properties
  Accessible surface: 566.791  Positive charged surface: 352.453  Negative charged surface: 209.397  Volume: 342.5
  Hydrophobic surface: 416.419  Hydrophilic surface: 150.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02651002
PUBCHEM-ZINC00292365