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ASINEX-ZINC01829742

 MMsINC code: MMs00258846
Type: Neutral
Formula: C23H31NO2
SMILES:   O(CCCC)c1ccc(cc1)C(O)C(CN1CCCC1)c1ccccc1
InChI:   InChI=1/C23H31NO2/c1-2-3-17-26-21-13-11-20(12-14-21)23(25)22(18-24-15-7-8-16-24)19-9-5-4-6-10-19/h4-6,9-14,22-23,25H,2-3,7-8,15-18H2,1H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.506 g/mol  logS: -4.40468  SlogP: 4.874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085788  Sterimol/B1: 3.75859  Sterimol/B2: 5.13377  Sterimol/B3: 5.30693
  Sterimol/B4: 5.80613  Sterimol/L: 19.2992 
 
 Surface and Volume Properties
  Accessible surface: 678.5  Positive charged surface: 478.923  Negative charged surface: 199.576  Volume: 381
  Hydrophobic surface: 615.684  Hydrophilic surface: 62.816
 
 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


MMs00258847
ASINEX-ZINC01829742