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ASINEX-ZINC00626465

 MMsINC code: MMs00142757
Type: Neutral
Formula: C22H20N2O4
SMILES:   Oc1ccc(cc1)C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C22H20N2O4/c1-13(25)19-20(14-6-8-16(26)9-7-14)24(22(28)21(19)27)11-10-15-12-23-18-5-3-2-4-17(15)18/h2-9,12,19-20,23,26H,10-11H2,1H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.412 g/mol  logS: -3.75772  SlogP: 2.86927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127395  Sterimol/B1: 2.20096  Sterimol/B2: 3.1902  Sterimol/B3: 5.04007
  Sterimol/B4: 9.38239  Sterimol/L: 16.074 
 
 Surface and Volume Properties
  Accessible surface: 631.237  Positive charged surface: 343.478  Negative charged surface: 282.071  Volume: 354.25
  Hydrophobic surface: 434.01  Hydrophilic surface: 197.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00142758
ASINEX-ZINC00626465


MMs00142759
ASINEX-ZINC00626465


MMs00142760
ASINEX-ZINC00626465