MMsINC Database Search


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MMsINC code: MMs00497775

Type: Neutral
Formula: C₂₂H₁₄N₂O₂

SMILES:

OC(=O)c1cc(nc2c1c1c(cc2)cccc1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H14N2O2/c25-22(26)16-11-20(17-12-23-18-8-4-3-7-15(17)18)24-19-10-9-13-5-1-2-6-14(13)21(16)19/h1-12,23H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.803 kcal/mol

Physical Properties
Molecular Weight: 338.366 g/mol	logS: -6.50578	SlogP: 5.2345	Reactive groups: 0

Topological Properties
Globularity: 0.00540527	Sterimol/B1: 2.84506	Sterimol/B2: 2.87418	Sterimol/B3: 4.13296
Sterimol/B4: 6.00732	Sterimol/L: 16.6933

Surface and Volume Properties
Accessible surface: 551.122	Positive charged surface: 266.66	Negative charged surface: 263.519	Volume: 317.125
Hydrophobic surface: 403.321	Hydrophilic surface: 147.801

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00497776
CHEMBLOCK-ZINC00101040