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ASINEX-ZINC00293222

 MMsINC code: MMs00111331
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(C)c1cc(ccc1OC)CN1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C20H22N2O2/c1-23-19-8-7-14(11-20(19)24-2)12-22-10-9-16-15-5-3-4-6-17(15)21-18(16)13-22/h3-8,11,21H,9-10,12-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -3.75168  SlogP: 4.27617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148106  Sterimol/B1: 2.24326  Sterimol/B2: 4.62724  Sterimol/B3: 5.20494
  Sterimol/B4: 6.85191  Sterimol/L: 16.6609 
 
 Surface and Volume Properties
  Accessible surface: 594.444  Positive charged surface: 439.435  Negative charged surface: 149.462  Volume: 325.125
  Hydrophobic surface: 540.225  Hydrophilic surface: 54.219
 
 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


MMs00111332
ASINEX-ZINC00293222