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ENAMINE-ZINC05704809

 MMsINC code: MMs01636914
Type: Tautomer
Formula: C21H28N2O3
SMILES:   o1cccc1C(N1CCCC1)CNC(=O)c1ccc(OCCCC)cc1
InChI:   InChI=1/C21H28N2O3/c1-2-3-14-25-18-10-8-17(9-11-18)21(24)22-16-19(20-7-6-15-26-20)23-12-4-5-13-23/h6-11,15,19H,2-5,12-14,16H2,1H3,(H,22,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.466 g/mol  logS: -4.59533  SlogP: 4.1209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383329  Sterimol/B1: 3.61588  Sterimol/B2: 4.19492  Sterimol/B3: 4.32671
  Sterimol/B4: 6.63137  Sterimol/L: 20.4617 
 
 Surface and Volume Properties
  Accessible surface: 666.082  Positive charged surface: 451.731  Negative charged surface: 214.351  Volume: 365.75
  Hydrophobic surface: 592.107  Hydrophilic surface: 73.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01636913
ENAMINE-ZINC05704809