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CHEMDIV-ZINC06839386

 MMsINC code: MMs01045321
Type: Neutral
Formula: C17H16N2O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N(C)c1ccccc1
InChI:   InChI=1/C17H16N2O2/c1-12-8-9-16-14(10-12)15(18-21-16)11-17(20)19(2)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.327 g/mol  logS: -4.43022  SlogP: 3.34169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142048  Sterimol/B1: 2.25591  Sterimol/B2: 3.64779  Sterimol/B3: 4.75722
  Sterimol/B4: 7.20279  Sterimol/L: 14.4387 
 
 Surface and Volume Properties
  Accessible surface: 528.165  Positive charged surface: 307.574  Negative charged surface: 216.923  Volume: 276
  Hydrophobic surface: 482.953  Hydrophilic surface: 45.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.