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PUBCHEM-ZINC05985235

 MMsINC code: MMs03477631
Type: Neutral
Formula: C20H27N3O2
SMILES:   O(C)c1c(cccc1OC)C(N1CCNCC1)c1ncc(cc1)CC
InChI:   InChI=1/C20H27N3O2/c1-4-15-8-9-17(22-14-15)19(23-12-10-21-11-13-23)16-6-5-7-18(24-2)20(16)25-3/h5-9,14,19,21H,4,10-13H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -2.61124  SlogP: 2.75127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228344  Sterimol/B1: 3.31731  Sterimol/B2: 3.83139  Sterimol/B3: 6.10409
  Sterimol/B4: 9.89647  Sterimol/L: 14.0294 
 
 Surface and Volume Properties
  Accessible surface: 612.331  Positive charged surface: 500.695  Negative charged surface: 111.636  Volume: 349.375
  Hydrophobic surface: 546.669  Hydrophilic surface: 65.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03477632
PUBCHEM-ZINC05985235