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PUBCHEM-ZINC05010600

 MMsINC code: MMs03189026
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(C(=O)C/1CC2N(C\C\1=C/C)CCc1c2n(c2c1cccc2)C)C
InChI:   InChI=1/C20H24N2O2/c1-4-13-12-22-10-9-15-14-7-5-6-8-17(14)21(2)19(15)18(22)11-16(13)20(23)24-3/h4-8,16,18H,9-12H2,1-3H3/b13-4+/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.12851  SlogP: 3.67137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610079  Sterimol/B1: 2.53441  Sterimol/B2: 2.66274  Sterimol/B3: 4.03431
  Sterimol/B4: 7.50755  Sterimol/L: 16.0861 
 
 Surface and Volume Properties
  Accessible surface: 572.618  Positive charged surface: 417.979  Negative charged surface: 149.071  Volume: 327.75
  Hydrophobic surface: 518.867  Hydrophilic surface: 53.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03189027
PUBCHEM-ZINC05010600