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ASINEX-ZINC04419856

 MMsINC code: MMs00335162
Type: Neutral
Formula: C25H19N3O3
SMILES:   O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)\C=C\1/c2c(N(C)C/1=O)cccc2
InChI:   InChI=1/C25H19N3O3/c1-27-20-12-6-4-9-16(20)18(24(27)29)15-23-26-19-11-5-3-10-17(19)25(30)28(23)21-13-7-8-14-22(21)31-2/h3-15H,1-2H3/b18-15-

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Potential Energy
Epot(MMFF94)=158.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.445 g/mol  logS: -6.48795  SlogP: 4.4456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136738  Sterimol/B1: 4.57229  Sterimol/B2: 4.71108  Sterimol/B3: 5.29695
  Sterimol/B4: 9.32994  Sterimol/L: 14.407 
 
 Surface and Volume Properties
  Accessible surface: 662.758  Positive charged surface: 419.341  Negative charged surface: 243.417  Volume: 386.25
  Hydrophobic surface: 607.333  Hydrophilic surface: 55.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00335163
ASINEX-ZINC04419856