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AURORAFEINCHEMIE-ZINC04083499

 MMsINC code: MMs00467486
Type: Neutral
Formula: C22H19N3O5
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(C1=O)c1ccccc1)CCC(O)=O
InChI:   InChI=1/C22H19N3O5/c26-16(27)11-10-15-17-18(20(29)25(19(17)28)12-6-2-1-3-7-12)22(24-15)13-8-4-5-9-14(13)23-21(22)30/h1-9,15,17-18,24H,10-11H2,(H,23,30)(H,26,27)/t15-,17+,18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.41 g/mol  logS: -3.64423  SlogP: 1.7879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148829  Sterimol/B1: 3.01982  Sterimol/B2: 3.51997  Sterimol/B3: 4.33133
  Sterimol/B4: 9.39177  Sterimol/L: 16.3558 
 
 Surface and Volume Properties
  Accessible surface: 618.196  Positive charged surface: 351.343  Negative charged surface: 266.853  Volume: 357.375
  Hydrophobic surface: 410.489  Hydrophilic surface: 207.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00467487
AURORAFEINCHEMIE-ZINC04083499