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NIH-ZINC04986972

 MMsINC code: MMs02536343
Type: Neutral
Formula: C22H30N2O2
SMILES:   O(C)c1cc(OC)ccc1CC(N1CCN(CC1)Cc1ccccc1)C
InChI:   InChI=1/C22H30N2O2/c1-18(15-20-9-10-21(25-2)16-22(20)26-3)24-13-11-23(12-14-24)17-19-7-5-4-6-8-19/h4-10,16,18H,11-15,17H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.494 g/mol  logS: -3.5604  SlogP: 3.71897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637477  Sterimol/B1: 2.83997  Sterimol/B2: 3.14632  Sterimol/B3: 4.90009
  Sterimol/B4: 7.06661  Sterimol/L: 18.5398 
 
 Surface and Volume Properties
  Accessible surface: 659.765  Positive charged surface: 505.546  Negative charged surface: 154.219  Volume: 371.875
  Hydrophobic surface: 625.685  Hydrophilic surface: 34.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02536344
NIH-ZINC04986972