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NCID-ZINC01680960

 MMsINC code: MMs02314955
Type: Neutral
Formula: C22H24N2O2
SMILES:   Oc1cc(CNCc2ccccc2)c(O)cc1CNCc1ccccc1
InChI:   InChI=1/C22H24N2O2/c25-21-12-20(16-24-14-18-9-5-2-6-10-18)22(26)11-19(21)15-23-13-17-7-3-1-4-8-17/h1-12,23-26H,13-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -3.67778  SlogP: 4.743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907955  Sterimol/B1: 2.49432  Sterimol/B2: 3.64184  Sterimol/B3: 4.28657
  Sterimol/B4: 7.65666  Sterimol/L: 16.6757 
 
 Surface and Volume Properties
  Accessible surface: 673.511  Positive charged surface: 426.697  Negative charged surface: 246.814  Volume: 358
  Hydrophobic surface: 552.156  Hydrophilic surface: 121.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02314956
NCID-ZINC01680960