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CHEMBRIDGE-ZINC04981328

 MMsINC code: MMs00818612
Type: Neutral
Formula: C20H26N2O
SMILES:   Oc1ccc(cc1)CCC(N1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C20H26N2O/c1-17(7-8-18-9-11-20(23)12-10-18)21-13-15-22(16-14-21)19-5-3-2-4-6-19/h2-6,9-12,17,23H,7-8,13-16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.441 g/mol  logS: -3.35542  SlogP: 3.53547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587154  Sterimol/B1: 2.1336  Sterimol/B2: 2.39735  Sterimol/B3: 4.39517
  Sterimol/B4: 8.19719  Sterimol/L: 17.7382 
 
 Surface and Volume Properties
  Accessible surface: 587.027  Positive charged surface: 391.897  Negative charged surface: 195.13  Volume: 329.25
  Hydrophobic surface: 505.58  Hydrophilic surface: 81.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00818613
CHEMBRIDGE-ZINC04981328