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ENAMINE-ZINC06784479

 MMsINC code: MMs01695662
Type: Neutral
Formula: C24H33NO2
SMILES:   O(C(c1ccc(cc1)C)c1ccccc1)CC(O)CNC1CCCCC1C
InChI:   InChI=1/C24H33NO2/c1-18-12-14-21(15-13-18)24(20-9-4-3-5-10-20)27-17-22(26)16-25-23-11-7-6-8-19(23)2/h3-5,9-10,12-15,19,22-26H,6-8,11,16-17H2,1-2H3/t19-,22-,23+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.5226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.533 g/mol  logS: -4.98021  SlogP: 4.72572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06236  Sterimol/B1: 2.26876  Sterimol/B2: 4.06516  Sterimol/B3: 4.07232
  Sterimol/B4: 9.91915  Sterimol/L: 19.3556 
 
 Surface and Volume Properties
  Accessible surface: 712.169  Positive charged surface: 484.199  Negative charged surface: 227.97  Volume: 395.375
  Hydrophobic surface: 648.543  Hydrophilic surface: 63.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01695663
ENAMINE-ZINC06784479