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IBS-ZINC04871747

 MMsINC code: MMs01904214
Type: Neutral
Formula: C18H24N2O
SMILES:   O=C(CN1CC(CC(C1)C)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C18H24N2O/c1-12-8-13(2)10-20(9-12)11-17(21)18-14(3)19-16-7-5-4-6-15(16)18/h4-7,12-13,19H,8-11H2,1-3H3/t12-,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -3.34866  SlogP: 3.63692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102319  Sterimol/B1: 2.13846  Sterimol/B2: 3.67413  Sterimol/B3: 4.54831
  Sterimol/B4: 8.25087  Sterimol/L: 15.4533 
 
 Surface and Volume Properties
  Accessible surface: 541.917  Positive charged surface: 365.184  Negative charged surface: 171.913  Volume: 299.875
  Hydrophobic surface: 457.533  Hydrophilic surface: 84.384
 
 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


MMs01904215
IBS-ZINC04871747