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ASINEX-ZINC03901496

 MMsINC code: MMs00293236
Type: Neutral
Formula: C18H29NO
SMILES:   OC1(CC(N(CC1C)CCC(C)C)C)c1ccccc1
InChI:   InChI=1/C18H29NO/c1-14(2)10-11-19-13-15(3)18(20,12-16(19)4)17-8-6-5-7-9-17/h5-9,14-16,20H,10-13H2,1-4H3/t15-,16+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.436 g/mol  logS: -3.69457  SlogP: 3.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095467  Sterimol/B1: 2.22528  Sterimol/B2: 3.31402  Sterimol/B3: 3.63388
  Sterimol/B4: 6.64309  Sterimol/L: 16.3558 
 
 Surface and Volume Properties
  Accessible surface: 527.477  Positive charged surface: 371.79  Negative charged surface: 155.687  Volume: 303.375
  Hydrophobic surface: 435.573  Hydrophilic surface: 91.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00293237
ASINEX-ZINC03901496