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PUBCHEM-ZINC06523813

 MMsINC code: MMs03781877
Type: Neutral
Formula: C22H26N2O2
SMILES:   o1nc(c2c1cc(OC)cc2)CCC1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C22H26N2O2/c1-25-19-8-9-20-21(23-26-22(20)15-19)10-7-17-11-13-24(14-12-17)16-18-5-3-2-4-6-18/h2-6,8-9,15,17H,7,10-14,16H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.462 g/mol  logS: -4.61251  SlogP: 4.94757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604726  Sterimol/B1: 2.61194  Sterimol/B2: 3.08542  Sterimol/B3: 4.50341
  Sterimol/B4: 8.13881  Sterimol/L: 16.762 
 
 Surface and Volume Properties
  Accessible surface: 643.758  Positive charged surface: 444.208  Negative charged surface: 194.702  Volume: 358.25
  Hydrophobic surface: 601.792  Hydrophilic surface: 41.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03781878
PUBCHEM-ZINC06523813