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IFLAB-ZINC05152961

 MMsINC code: MMs02074360
Type: Neutral
Formula: C18H22N2O2
SMILES:   o1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)CC
InChI:   InChI=1/C18H22N2O2/c1-2-18(21)19-12-16(17-8-5-11-22-17)20-10-9-14-6-3-4-7-15(14)13-20/h3-8,11,16H,2,9-10,12-13H2,1H3,(H,19,21)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.386 g/mol  logS: -3.34137  SlogP: 3.26707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142536  Sterimol/B1: 3.68162  Sterimol/B2: 3.72756  Sterimol/B3: 3.84989
  Sterimol/B4: 8.94307  Sterimol/L: 14.5291 
 
 Surface and Volume Properties
  Accessible surface: 563.054  Positive charged surface: 363.794  Negative charged surface: 199.26  Volume: 302
  Hydrophobic surface: 494.843  Hydrophilic surface: 68.211
 
 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


MMs02074361
IFLAB-ZINC05152961