MMsINC Database Search


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MMsINC code: MMs03182342

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

o1nc(C)c(COC(=O)\C=C\c2nc3c(cc2)cccc3)c1C

InChI:

InChI=1/C18H16N2O3/c1-12-16(13(2)23-20-12)11-22-18(21)10-9-15-8-7-14-5-3-4-6-17(14)19-15/h3-10H,11H2,1-2H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7877 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -4.05492	SlogP: 3.86264	Reactive groups: 0

Topological Properties
Globularity: 0.083128	Sterimol/B1: 2.0494	Sterimol/B2: 4.39176	Sterimol/B3: 5.26579
Sterimol/B4: 7.16406	Sterimol/L: 17.0546

Surface and Volume Properties
Accessible surface: 581.952	Positive charged surface: 310.238	Negative charged surface: 266.848	Volume: 298
Hydrophobic surface: 492.231	Hydrophilic surface: 89.721

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.