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IBS-ZINC04871835

 MMsINC code: MMs01904251
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C(CN1CC(CCC1)C)c1c2c([nH]c1C)cc(cc2)C
InChI:   InChI=1/C18H24N2O/c1-12-6-7-15-16(9-12)19-14(3)18(15)17(21)11-20-8-4-5-13(2)10-20/h6-7,9,13,19H,4-5,8,10-11H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -3.62081  SlogP: 3.69934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511028  Sterimol/B1: 2.71177  Sterimol/B2: 3.30749  Sterimol/B3: 3.69182
  Sterimol/B4: 7.34333  Sterimol/L: 16.5607 
 
 Surface and Volume Properties
  Accessible surface: 563.087  Positive charged surface: 377.655  Negative charged surface: 180.295  Volume: 302.625
  Hydrophobic surface: 487.137  Hydrophilic surface: 75.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01904252
IBS-ZINC04871835