MMsINC Database Search


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MMsINC code: MMs01884246

Type: Neutral
Formula: C₂₁H₁₆N₂O₄

SMILES:

o1cccc1CN1C(C(C(=O)c2ccccc2)=C(O)C1=O)c1cccnc1

InChI:

InChI=1/C21H16N2O4/c24-19(14-6-2-1-3-7-14)17-18(15-8-4-10-22-12-15)23(21(26)20(17)25)13-16-9-5-11-27-16/h1-12,18,25H,13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.343 kcal/mol

Physical Properties
Molecular Weight: 360.369 g/mol	logS: -4.12393	SlogP: 3.815	Reactive groups: 1

Topological Properties
Globularity: 0.316514	Sterimol/B1: 2.50078	Sterimol/B2: 3.57066	Sterimol/B3: 6.54715
Sterimol/B4: 9.57309	Sterimol/L: 13.8042

Surface and Volume Properties
Accessible surface: 588.832	Positive charged surface: 322.95	Negative charged surface: 265.881	Volume: 331.375
Hydrophobic surface: 458.65	Hydrophilic surface: 130.182

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01884247
IBS-ZINC04312245