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IBS-ZINC05557332

 MMsINC code: MMs01955803
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C(C(N1CC(CC(C1)C)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H24N2O/c1-12-8-13(2)11-20(10-12)14(3)18(21)16-9-19-17-7-5-4-6-15(16)17/h4-7,9,12-14,19H,8,10-11H2,1-3H3/t12-,13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -3.36248  SlogP: 3.717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891386  Sterimol/B1: 2.09889  Sterimol/B2: 2.56138  Sterimol/B3: 4.5253
  Sterimol/B4: 7.46549  Sterimol/L: 14.9599 
 
 Surface and Volume Properties
  Accessible surface: 533.589  Positive charged surface: 349.398  Negative charged surface: 178.209  Volume: 298.5
  Hydrophobic surface: 420.634  Hydrophilic surface: 112.955
 
 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


MMs01955804
IBS-ZINC05557332