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ENAMINE-ZINC02692863

 MMsINC code: MMs01285789
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C20H27NO2/c1-15(2)17-9-11-20(12-10-17)23-14-19(22)13-21-16(3)18-7-5-4-6-8-18/h4-12,15-16,19,21-22H,13-14H2,1-3H3/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.59913  SlogP: 3.996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041437  Sterimol/B1: 2.82363  Sterimol/B2: 2.98241  Sterimol/B3: 4.62788
  Sterimol/B4: 5.53928  Sterimol/L: 20.2687 
 
 Surface and Volume Properties
  Accessible surface: 646.084  Positive charged surface: 414.557  Negative charged surface: 231.528  Volume: 334.875
  Hydrophobic surface: 528.952  Hydrophilic surface: 117.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01285790
ENAMINE-ZINC02692863