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ASINEX-ZINC03997919

 MMsINC code: MMs00295253
Type: Neutral
Formula: C21H27NO
SMILES:   OC1(CC(NC(C1C)c1ccccc1)c1ccccc1)CCC
InChI:   InChI=1/C21H27NO/c1-3-14-21(23)15-19(17-10-6-4-7-11-17)22-20(16(21)2)18-12-8-5-9-13-18/h4-13,16,19-20,22-23H,3,14-15H2,1-2H3/t16-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.453 g/mol  logS: -4.48909  SlogP: 4.8206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187331  Sterimol/B1: 2.40114  Sterimol/B2: 2.89656  Sterimol/B3: 4.51613
  Sterimol/B4: 10.896  Sterimol/L: 13.9318 
 
 Surface and Volume Properties
  Accessible surface: 573.444  Positive charged surface: 347.049  Negative charged surface: 226.395  Volume: 332
  Hydrophobic surface: 500.753  Hydrophilic surface: 72.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00295254
ASINEX-ZINC03997919