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CHEMDIV-ZINC01082957

 MMsINC code: MMs00862411
Type: Neutral
Formula: C22H23NO2
SMILES:   OC(=O)c1ccc(cc1)C1Nc2c(cc(cc2)C(C)C)C2C1CC=C2
InChI:   InChI=1/C22H23NO2/c1-13(2)16-10-11-20-19(12-16)17-4-3-5-18(17)21(23-20)14-6-8-15(9-7-14)22(24)25/h3-4,6-13,17-18,21,23H,5H2,1-2H3,(H,24,25)/t17-,18+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.431 g/mol  logS: -5.09434  SlogP: 5.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128883  Sterimol/B1: 3.51181  Sterimol/B2: 3.73602  Sterimol/B3: 4.86495
  Sterimol/B4: 6.9763  Sterimol/L: 16.3059 
 
 Surface and Volume Properties
  Accessible surface: 577.316  Positive charged surface: 380.273  Negative charged surface: 197.043  Volume: 330.75
  Hydrophobic surface: 398.748  Hydrophilic surface: 178.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00862412
CHEMDIV-ZINC01082957