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NCID-ZINC05758926

 MMsINC code: MMs02495076
Type: Neutral
Formula: C20H30N2O3
SMILES:   O(C)c1cc(ccc1OC)CCNC(=O)C1CC2N(CCCC2)C1C
InChI:   InChI=1/C20H30N2O3/c1-14-17(13-16-6-4-5-11-22(14)16)20(23)21-10-9-15-7-8-18(24-2)19(12-15)25-3/h7-8,12,14,16-17H,4-6,9-11,13H2,1-3H3,(H,21,23)/t14-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.471 g/mol  logS: -2.77958  SlogP: 2.62537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511016  Sterimol/B1: 2.25981  Sterimol/B2: 3.36625  Sterimol/B3: 4.03743
  Sterimol/B4: 8.75265  Sterimol/L: 19.1869 
 
 Surface and Volume Properties
  Accessible surface: 657.538  Positive charged surface: 530.025  Negative charged surface: 127.513  Volume: 359.75
  Hydrophobic surface: 581.865  Hydrophilic surface: 75.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02495077
NCID-ZINC05758926