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CHEMDIV-ZINC02198080

 MMsINC code: MMs00871600
Type: Neutral
Formula: C23H32N2O
SMILES:   OC(CN(CC(C)C)CC(C)C)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C23H32N2O/c1-17(2)13-24(14-18(3)4)15-19(26)16-25-22-11-7-5-9-20(22)21-10-6-8-12-23(21)25/h5-12,17-19,26H,13-16H2,1-4H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.522 g/mol  logS: -4.57232  SlogP: 5.0358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135529  Sterimol/B1: 2.62626  Sterimol/B2: 3.85628  Sterimol/B3: 5.93638
  Sterimol/B4: 7.69687  Sterimol/L: 15.2225 
 
 Surface and Volume Properties
  Accessible surface: 650.798  Positive charged surface: 413.696  Negative charged surface: 225.428  Volume: 386.375
  Hydrophobic surface: 558.638  Hydrophilic surface: 92.16
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00871601
CHEMDIV-ZINC02198080