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NCID-ZINC01621982

 MMsINC code: MMs02269802
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cc(nc2c1cccc2)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H16N2O2/c1-20(2)13-9-7-12(8-10-13)17-11-15(18(21)22)14-5-3-4-6-16(14)19-17/h3-11H,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.26541  SlogP: 3.666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0050484  Sterimol/B1: 2.51371  Sterimol/B2: 2.52788  Sterimol/B3: 3.43986
  Sterimol/B4: 7.2865  Sterimol/L: 16.1808 
 
 Surface and Volume Properties
  Accessible surface: 528.919  Positive charged surface: 335.505  Negative charged surface: 183.067  Volume: 288.25
  Hydrophobic surface: 420.813  Hydrophilic surface: 108.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02269803
NCID-ZINC01621982