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ASINEX-ZINC04400290

 MMsINC code: MMs00332969
Type: Neutral
Formula: C20H29FN2O2
SMILES:   Fc1ccc(cc1)C1(O)CCN(CC1)CC(=O)NC1CCCCC1C
InChI:   InChI=1/C20H29FN2O2/c1-15-4-2-3-5-18(15)22-19(24)14-23-12-10-20(25,11-13-23)16-6-8-17(21)9-7-16/h6-9,15,18,25H,2-5,10-14H2,1H3,(H,22,24)/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.462 g/mol  logS: -3.74663  SlogP: 3.1155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689142  Sterimol/B1: 2.11068  Sterimol/B2: 2.80763  Sterimol/B3: 5.27589
  Sterimol/B4: 6.65741  Sterimol/L: 18.7012 
 
 Surface and Volume Properties
  Accessible surface: 618.621  Positive charged surface: 439.03  Negative charged surface: 179.591  Volume: 348.25
  Hydrophobic surface: 542.408  Hydrophilic surface: 76.213
 
 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


MMs00332970
ASINEX-ZINC04400290