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IBS-ZINC05562913

 MMsINC code: MMs01956345
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C(CN1CC(CC(C1)C)C)c1c2cc(ccc2[nH]c1)C
InChI:   InChI=1/C18H24N2O/c1-12-4-5-17-15(7-12)16(8-19-17)18(21)11-20-9-13(2)6-14(3)10-20/h4-5,7-8,13-14,19H,6,9-11H2,1-3H3/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -3.50919  SlogP: 3.63692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482975  Sterimol/B1: 2.48748  Sterimol/B2: 2.56009  Sterimol/B3: 4.44504
  Sterimol/B4: 7.16853  Sterimol/L: 16.2328 
 
 Surface and Volume Properties
  Accessible surface: 558.884  Positive charged surface: 379.778  Negative charged surface: 173.198  Volume: 300.625
  Hydrophobic surface: 447.502  Hydrophilic surface: 111.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01956346
IBS-ZINC05562913