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ASINEX-ZINC04574988

 MMsINC code: MMs00353093
Type: Neutral
Formula: C25H19N3O2
SMILES:   O=C/1Nc2c(cc(cc2)C)\C\1=C/C1=Nc2c(cccc2)C(=O)N1c1ccccc1C
InChI:   InChI=1/C25H19N3O2/c1-15-11-12-21-18(13-15)19(24(29)27-21)14-23-26-20-9-5-4-8-17(20)25(30)28(23)22-10-6-3-7-16(22)2/h3-14H,1-2H3,(H,27,29)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.446 g/mol  logS: -7.17795  SlogP: 5.02954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840186  Sterimol/B1: 3.82058  Sterimol/B2: 4.72283  Sterimol/B3: 6.40059
  Sterimol/B4: 6.46785  Sterimol/L: 16.4382 
 
 Surface and Volume Properties
  Accessible surface: 640.057  Positive charged surface: 368.487  Negative charged surface: 271.57  Volume: 376.5
  Hydrophobic surface: 554.18  Hydrophilic surface: 85.877
 
 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.