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ASINEX-ZINC00626377

 MMsINC code: MMs00142684
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(C)c1cc(ccc1)C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(O)=C1C(=O)C
InChI:   InChI=1/C23H22N2O4/c1-14(26)20-21(15-6-5-7-17(12-15)29-2)25(23(28)22(20)27)11-10-16-13-24-19-9-4-3-8-18(16)19/h3-9,12-13,21,24,27H,10-11H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.27171  SlogP: 3.79907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102721  Sterimol/B1: 2.40159  Sterimol/B2: 4.71222  Sterimol/B3: 6.22506
  Sterimol/B4: 7.56798  Sterimol/L: 16.3919 
 
 Surface and Volume Properties
  Accessible surface: 645.99  Positive charged surface: 399.414  Negative charged surface: 242.141  Volume: 373.125
  Hydrophobic surface: 478.959  Hydrophilic surface: 167.031
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00142685
ASINEX-ZINC00626377


MMs00142686
ASINEX-ZINC00626377


MMs00142687
ASINEX-ZINC00626377