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NCID-ZINC05706446

 MMsINC code: MMs02487123
Type: Neutral
Formula: C22H17N3O2
SMILES:   Oc1ccc(cc1)\C=N/N1C(=Nc2c(cccc2)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C22H17N3O2/c1-15-6-10-17(11-7-15)21-24-20-5-3-2-4-19(20)22(27)25(21)23-14-16-8-12-18(26)13-9-16/h2-14,26H,1H3/b23-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -5.97247  SlogP: 4.26882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187673  Sterimol/B1: 4.02093  Sterimol/B2: 4.64472  Sterimol/B3: 5.66669
  Sterimol/B4: 6.69143  Sterimol/L: 14.7921 
 
 Surface and Volume Properties
  Accessible surface: 592.817  Positive charged surface: 349.051  Negative charged surface: 243.766  Volume: 336
  Hydrophobic surface: 487.008  Hydrophilic surface: 105.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.