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ASINEX-ZINC00753522

 MMsINC code: MMs00156795
Type: Neutral
Formula: C23H31NO2
SMILES:   O(CC(C)C)c1ccc(cc1)C(O)C(CN1CCCC1)c1ccccc1
InChI:   InChI=1/C23H31NO2/c1-18(2)17-26-21-12-10-20(11-13-21)23(25)22(16-24-14-6-7-15-24)19-8-4-3-5-9-19/h3-5,8-13,18,22-23,25H,6-7,14-17H2,1-2H3/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.09123  SlogP: 4.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874391  Sterimol/B1: 2.86193  Sterimol/B2: 3.8312  Sterimol/B3: 5.32209
  Sterimol/B4: 6.76031  Sterimol/L: 18.7214 
 
 Surface and Volume Properties
  Accessible surface: 646.37  Positive charged surface: 470.677  Negative charged surface: 175.694  Volume: 377.75
  Hydrophobic surface: 562.72  Hydrophilic surface: 83.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00156796
ASINEX-ZINC00753522