MMsINC Database Search


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MMsINC code: MMs01471242

Type: Neutral
Formula: C₂₁H₁₄N₂O₃

SMILES:

O1c2cc(Oc3nc(nc4c3cccc4)-c3ccccc3)ccc2OC1

InChI:

InChI=1/C21H14N2O3/c1-2-6-14(7-3-1)20-22-17-9-5-4-8-16(17)21(23-20)26-15-10-11-18-19(12-15)25-13-24-18/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.11 kcal/mol

Physical Properties
Molecular Weight: 342.354 g/mol	logS: -6.86915	SlogP: 4.8178	Reactive groups: 0

Topological Properties
Globularity: 0.00842902	Sterimol/B1: 2.39349	Sterimol/B2: 2.56535	Sterimol/B3: 2.68361
Sterimol/B4: 11.5404	Sterimol/L: 15.2567

Surface and Volume Properties
Accessible surface: 570.06	Positive charged surface: 318.322	Negative charged surface: 241.14	Volume: 315.5
Hydrophobic surface: 479.539	Hydrophilic surface: 90.521

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.