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ASINEX-ZINC00753524

 MMsINC code: MMs00156800
Type: Ionized
Formula: C23H32NO2+
SMILES:   O(CC(C)C)c1ccc(cc1)C(O)C(C[NH+]1CCCC1)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/p+1/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.514 g/mol  logS: -4.06684  SlogP: 3.3128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869618  Sterimol/B1: 2.8043  Sterimol/B2: 4.68174  Sterimol/B3: 5.27845
  Sterimol/B4: 6.56007  Sterimol/L: 18.8529 
 
 Surface and Volume Properties
  Accessible surface: 679.903  Positive charged surface: 490.973  Negative charged surface: 188.929  Volume: 388.125
  Hydrophobic surface: 589.662  Hydrophilic surface: 90.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00156799
ASINEX-ZINC00753524