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CHEMBRIDGE-ZINC04951307

 MMsINC code: MMs00813784
Type: Neutral
Formula: C20H22N2O2
SMILES:   O(C)c1c(cccc1OC)CN1CCc2c([nH]c3c2cccc3)C1
InChI:   InChI=1/C20H22N2O2/c1-23-19-9-5-6-14(20(19)24-2)12-22-11-10-16-15-7-3-4-8-17(15)21-18(16)13-22/h3-9,21H,10-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8225 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: 0.164482  Sterimol/B1: 2.72117  Sterimol/B2: 3.25511  Sterimol/B3: 6.18174
  Sterimol/B4: 6.31038  Sterimol/L: 16.1306 
 
 Surface and Volume Properties
  Accessible surface: 578.232  Positive charged surface: 418.819  Negative charged surface: 153.506  Volume: 325.75
  Hydrophobic surface: 527.606  Hydrophilic surface: 50.626
 
 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


MMs00813785
CHEMBRIDGE-ZINC04951307