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NCID-ZINC01735401

 MMsINC code: MMs02357456
Type: Neutral
Formula: C22H18N2O2
SMILES:   OC(=O)c1cc(nc2c1cc1c(c2)cccc1)-c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H18N2O2/c1-24(2)17-9-7-14(8-10-17)20-13-19(22(25)26)18-11-15-5-3-4-6-16(15)12-21(18)23-20/h3-13H,1-2H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.398 g/mol  logS: -6.14329  SlogP: 4.8192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00340217  Sterimol/B1: 2.51343  Sterimol/B2: 2.52516  Sterimol/B3: 3.04808
  Sterimol/B4: 8.58796  Sterimol/L: 18.5937 
 
 Surface and Volume Properties
  Accessible surface: 595.48  Positive charged surface: 362.399  Negative charged surface: 211.839  Volume: 335.5
  Hydrophobic surface: 487.687  Hydrophilic surface: 107.793
 
 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


MMs02357457
NCID-ZINC01735401