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PUBCHEM-ZINC04676092

 MMsINC code: MMs03152796
Type: Neutral
Formula: C20H22N2O3
SMILES:   OC(=O)CC(CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C
InChI:   InChI=1/C20H22N2O3/c1-3-22-17-7-5-4-6-15(17)16-12-14(8-9-18(16)22)21-19(23)10-13(2)11-20(24)25/h4-9,12-13H,3,10-11H2,1-2H3,(H,21,23)(H,24,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -4.42144  SlogP: 4.5202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224834  Sterimol/B1: 2.53426  Sterimol/B2: 3.45953  Sterimol/B3: 3.4804
  Sterimol/B4: 7.73908  Sterimol/L: 18.3281 
 
 Surface and Volume Properties
  Accessible surface: 604.488  Positive charged surface: 371.038  Negative charged surface: 221.917  Volume: 332.125
  Hydrophobic surface: 436.467  Hydrophilic surface: 168.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03152797
PUBCHEM-ZINC04676092