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ASINEX-ZINC04673005

 MMsINC code: MMs00358980
Type: Neutral
Formula: C24H17N3O2
SMILES:   O=C/1Nc2c(cccc2)\C\1=C\C1=Nc2c(cccc2)C(=O)N1c1cc(ccc1)C
InChI:   InChI=1/C24H17N3O2/c1-15-7-6-8-16(13-15)27-22(25-21-12-5-3-10-18(21)24(27)29)14-19-17-9-2-4-11-20(17)26-23(19)28/h2-14H,1H3,(H,26,28)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.419 g/mol  logS: -7.01748  SlogP: 4.72112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902278  Sterimol/B1: 2.20076  Sterimol/B2: 2.35102  Sterimol/B3: 6.03167
  Sterimol/B4: 11.2068  Sterimol/L: 15.9387 
 
 Surface and Volume Properties
  Accessible surface: 619.776  Positive charged surface: 358.051  Negative charged surface: 261.724  Volume: 361.125
  Hydrophobic surface: 528.883  Hydrophilic surface: 90.893
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.