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CHEMBRIDGE-ZINC04981255

 MMsINC code: MMs00818561
Type: Neutral
Formula: C23H32N2O2
SMILES:   O(C)c1cc(ccc1OC)CC(N1CCN(CC1)c1cccc(C)c1C)C
InChI:   InChI=1/C23H32N2O2/c1-17-7-6-8-21(19(17)3)25-13-11-24(12-14-25)18(2)15-20-9-10-22(26-4)23(16-20)27-5/h6-10,16,18H,11-15H2,1-5H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -4.25075  SlogP: 4.07381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415946  Sterimol/B1: 3.48975  Sterimol/B2: 3.50218  Sterimol/B3: 4.56851
  Sterimol/B4: 5.69558  Sterimol/L: 20.7221 
 
 Surface and Volume Properties
  Accessible surface: 677.022  Positive charged surface: 514.74  Negative charged surface: 162.282  Volume: 388.5
  Hydrophobic surface: 630.4  Hydrophilic surface: 46.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00818562
CHEMBRIDGE-ZINC04981255