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PUBCHEM-ZINC03762831

 MMsINC code: MMs03074065
Type: Neutral
Formula: C20H24N2O3
SMILES:   O(C)c1ccc(cc1)C(N1CC(CCC1)C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C20H24N2O3/c1-14-5-10-18(21-12-14)19(15-6-8-17(25-2)9-7-15)22-11-3-4-16(13-22)20(23)24/h5-10,12,16,19H,3-4,11,13H2,1-2H3,(H,23,24)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.423 g/mol  logS: -2.43456  SlogP: 3.38012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180567  Sterimol/B1: 2.7961  Sterimol/B2: 5.18669  Sterimol/B3: 5.86982
  Sterimol/B4: 7.88549  Sterimol/L: 15.1085 
 
 Surface and Volume Properties
  Accessible surface: 602.545  Positive charged surface: 435.761  Negative charged surface: 166.784  Volume: 337.75
  Hydrophobic surface: 502.3  Hydrophilic surface: 100.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.