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CHEMDIV-ZINC00085109

 MMsINC code: MMs00831543
Type: Neutral
Formula: C22H26N2O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN(Cc1ccccc1)CC)CC
InChI:   InChI=1/C22H26N2O/c1-4-17-11-12-21-19(13-17)22(25)20(16(3)23-21)15-24(5-2)14-18-9-7-6-8-10-18/h6-13H,4-5,14-15H2,1-3H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.463 g/mol  logS: -4.88056  SlogP: 5.36609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152878  Sterimol/B1: 3.33822  Sterimol/B2: 4.32286  Sterimol/B3: 5.49741
  Sterimol/B4: 7.98102  Sterimol/L: 13.4989 
 
 Surface and Volume Properties
  Accessible surface: 608.443  Positive charged surface: 395.449  Negative charged surface: 207.594  Volume: 351.75
  Hydrophobic surface: 518.625  Hydrophilic surface: 89.818
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00831544
CHEMDIV-ZINC00085109