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ASINEX-ZINC00797962

 MMsINC code: MMs00168588
Type: Neutral
Formula: C23H20N2O5
SMILES:   o1cccc1C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1cc(OCC)ccc1
InChI:   InChI=1/C23H20N2O5/c1-2-29-17-8-3-7-16(12-17)21(26)19-20(18-9-5-11-30-18)25(23(28)22(19)27)14-15-6-4-10-24-13-15/h3-13,19-20H,2,14H2,1H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -4.39986  SlogP: 3.5869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107498  Sterimol/B1: 3.58796  Sterimol/B2: 4.62592  Sterimol/B3: 5.79519
  Sterimol/B4: 8.42753  Sterimol/L: 16.8859 
 
 Surface and Volume Properties
  Accessible surface: 675.6  Positive charged surface: 394.549  Negative charged surface: 281.051  Volume: 377.25
  Hydrophobic surface: 523.043  Hydrophilic surface: 152.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00168592
ASINEX-ZINC00797962


MMs00168591
ASINEX-ZINC00797962


MMs00168589
ASINEX-ZINC00797962


MMs00168590
ASINEX-ZINC00797962