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CHEMDIV-ZINC00094446

 MMsINC code: MMs00832214
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7285 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: 0.0983774  Sterimol/B1: 3.03168  Sterimol/B2: 3.423  Sterimol/B3: 5.04043
  Sterimol/B4: 5.4639  Sterimol/L: 17.6862 
 
 Surface and Volume Properties
  Accessible surface: 589.525  Positive charged surface: 378.062  Negative charged surface: 211.463  Volume: 337.25
  Hydrophobic surface: 404.938  Hydrophilic surface: 184.587
 
 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


MMs00832215
CHEMDIV-ZINC00094446