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AURORAFEINCHEMIE-ZINC05347733

 MMsINC code: MMs00474471
Type: Neutral
Formula: C19H21N3O6
SMILES:   O=C1Nc2c(cccc2)C12NC(C1C2C(=O)N(CCOC)C1=O)CCC(O)=O
InChI:   InChI=1/C19H21N3O6/c1-28-9-8-22-16(25)14-12(6-7-13(23)24)21-19(15(14)17(22)26)10-4-2-3-5-11(10)20-18(19)27/h2-5,12,14-15,21H,6-9H2,1H3,(H,20,27)(H,23,24)/t12-,14+,15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.392 g/mol  logS: -1.96301  SlogP: 0.2297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232418  Sterimol/B1: 3.08682  Sterimol/B2: 3.76074  Sterimol/B3: 5.16291
  Sterimol/B4: 10.2065  Sterimol/L: 14.1629 
 
 Surface and Volume Properties
  Accessible surface: 602.838  Positive charged surface: 419.091  Negative charged surface: 183.747  Volume: 340.375
  Hydrophobic surface: 393.799  Hydrophilic surface: 209.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00474472
AURORAFEINCHEMIE-ZINC05347733