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CHEMDIV-ZINC00064948

 MMsINC code: MMs00830327
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1ccc(Nc2cc(nc3c2cc(cc3)C)C)cc1
InChI:   InChI=1/C18H16N2O2/c1-11-3-8-16-15(9-11)17(10-12(2)19-16)20-14-6-4-13(5-7-14)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -4.35045  SlogP: 4.29344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348175  Sterimol/B1: 2.27336  Sterimol/B2: 2.64821  Sterimol/B3: 3.27762
  Sterimol/B4: 8.46517  Sterimol/L: 15.9826 
 
 Surface and Volume Properties
  Accessible surface: 540.71  Positive charged surface: 314.335  Negative charged surface: 220.996  Volume: 285.25
  Hydrophobic surface: 415.514  Hydrophilic surface: 125.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00830328
CHEMDIV-ZINC00064948