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ASINEX-ZINC04725805

 MMsINC code: MMs00366290
Type: Neutral
Formula: C25H19N3O2
SMILES:   O=C/1Nc2c(cc(cc2)C)\C\1=C\C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C
InChI:   InChI=1/C25H19N3O2/c1-15-7-10-17(11-8-15)28-23(26-21-6-4-3-5-18(21)25(28)30)14-20-19-13-16(2)9-12-22(19)27-24(20)29/h3-14H,1-2H3,(H,27,29)/b20-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.446 g/mol  logS: -7.4914  SlogP: 5.02954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448483  Sterimol/B1: 2.22137  Sterimol/B2: 3.31092  Sterimol/B3: 3.58821
  Sterimol/B4: 11.6403  Sterimol/L: 16.6071 
 
 Surface and Volume Properties
  Accessible surface: 651.208  Positive charged surface: 383.123  Negative charged surface: 268.085  Volume: 376
  Hydrophobic surface: 559.413  Hydrophilic surface: 91.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.