MMsINC Database Search


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MMsINC code: MMs01872369

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

OC(=O)c1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1

InChI:

InChI=1/C20H14N2O2/c23-20(24)13-9-11-14(12-10-13)21-19-15-5-1-3-7-17(15)22-18-8-4-2-6-16(18)19/h1-12H,(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.426 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -5.40982	SlogP: 4.8298	Reactive groups: 0

Topological Properties
Globularity: 0.165586	Sterimol/B1: 2.44378	Sterimol/B2: 3.84985	Sterimol/B3: 4.49005
Sterimol/B4: 9.62164	Sterimol/L: 13.7853

Surface and Volume Properties
Accessible surface: 545.665	Positive charged surface: 298.775	Negative charged surface: 241.165	Volume: 300
Hydrophobic surface: 408.03	Hydrophilic surface: 137.635

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01872370
IBS-ZINC03905045