MMsINC Database Search


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MMsINC code: MMs01758180

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

OC(CC(=O)CC(O)c1nc2c(cc1)cccc2)c1nc2c(cc1)cccc2

InChI:

InChI=1/C23H20N2O3/c26-17(13-22(27)20-11-9-15-5-1-3-7-18(15)24-20)14-23(28)21-12-10-16-6-2-4-8-19(16)25-21/h1-12,22-23,27-28H,13-14H2/t22-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1045 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -4.29937	SlogP: 4.0903	Reactive groups: 1

Topological Properties
Globularity: 0.057864	Sterimol/B1: 2.54835	Sterimol/B2: 3.44429	Sterimol/B3: 4.03929
Sterimol/B4: 6.52086	Sterimol/L: 19.9689

Surface and Volume Properties
Accessible surface: 668.989	Positive charged surface: 381.468	Negative charged surface: 276.822	Volume: 357.625
Hydrophobic surface: 545.247	Hydrophilic surface: 123.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.