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IFLAB-ZINC04148083

 MMsINC code: MMs02022390
Type: Neutral
Formula: C14H16N2O2
SMILES:   o1c(C(=O)Nc2cc(ccc2C)C)c(nc1C)C
InChI:   InChI=1/C14H16N2O2/c1-8-5-6-9(2)12(7-8)16-14(17)13-10(3)15-11(4)18-13/h5-7H,1-4H3,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -3.26239  SlogP: 3.16058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359131  Sterimol/B1: 2.25966  Sterimol/B2: 2.74045  Sterimol/B3: 3.83908
  Sterimol/B4: 7.19867  Sterimol/L: 14.3902 
 
 Surface and Volume Properties
  Accessible surface: 497.416  Positive charged surface: 318.613  Negative charged surface: 178.803  Volume: 245
  Hydrophobic surface: 435.152  Hydrophilic surface: 62.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.