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FDA-ZINC03830613

 MMsINC code: MMs01726520
Type: Neutral
Formula: C18H25NO
SMILES:   Oc1cc2c(CC3N(CCC2(C)C3C)CC2CC2)cc1
InChI:   InChI=1/C18H25NO/c1-12-17-9-14-5-6-15(20)10-16(14)18(12,2)7-8-19(17)11-13-3-4-13/h5-6,10,12-13,17,20H,3-4,7-9,11H2,1-2H3/t12-,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.404 g/mol  logS: -2.91236  SlogP: 3.32637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234903  Sterimol/B1: 2.37022  Sterimol/B2: 2.50576  Sterimol/B3: 5.84588
  Sterimol/B4: 7.26256  Sterimol/L: 13.5263 
 
 Surface and Volume Properties
  Accessible surface: 501.442  Positive charged surface: 349.626  Negative charged surface: 151.816  Volume: 287.875
  Hydrophobic surface: 368.966  Hydrophilic surface: 132.476
 
 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


MMs01726521
FDA-ZINC03830613