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IBS-ZINC05557326

 MMsINC code: MMs01955799
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3698 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: 0.0594093  Sterimol/B1: 2.05945  Sterimol/B2: 2.55398  Sterimol/B3: 4.16562
  Sterimol/B4: 7.522  Sterimol/L: 16.1726 
 
 Surface and Volume Properties
  Accessible surface: 542.999  Positive charged surface: 356.592  Negative charged surface: 180.423  Volume: 300.5
  Hydrophobic surface: 425.274  Hydrophilic surface: 117.725
 
 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


MMs01955800
IBS-ZINC05557326