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ASINEX-ZINC04038450

 MMsINC code: MMs00297928
Type: Neutral
Formula: C18H23NO
SMILES:   O(C(C)C)c1ccc(cc1)C(CCN)c1ccccc1
InChI:   InChI=1/C18H23NO/c1-14(2)20-17-10-8-16(9-11-17)18(12-13-19)15-6-4-3-5-7-15/h3-11,14,18H,12-13,19H2,1-2H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.388 g/mol  logS: -3.6603  SlogP: 3.9545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124205  Sterimol/B1: 3.53465  Sterimol/B2: 4.32607  Sterimol/B3: 5.637
  Sterimol/B4: 6.02707  Sterimol/L: 14.2676 
 
 Surface and Volume Properties
  Accessible surface: 550.058  Positive charged surface: 368.714  Negative charged surface: 181.343  Volume: 293
  Hydrophobic surface: 433.881  Hydrophilic surface: 116.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00297929
ASINEX-ZINC04038450