MMsINC Database Search


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MMsINC code: MMs00086733

Type: Neutral
Formula: C₂₀H₁₄N₂O₃

SMILES:

O=C1N(CC(=O)Nc2c3c(ccc2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C20H14N2O3/c23-18(21-17-11-5-7-13-6-1-2-8-14(13)17)12-22-19(24)15-9-3-4-10-16(15)20(22)25/h1-11H,12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2481 kcal/mol

Physical Properties
Molecular Weight: 330.343 g/mol	logS: -5.80904	SlogP: 3.0745	Reactive groups: 0

Topological Properties
Globularity: 0.0513676	Sterimol/B1: 3.49728	Sterimol/B2: 3.4997	Sterimol/B3: 4.63114
Sterimol/B4: 5.89389	Sterimol/L: 17.6906

Surface and Volume Properties
Accessible surface: 563.74	Positive charged surface: 291.307	Negative charged surface: 262.076	Volume: 307
Hydrophobic surface: 453.32	Hydrophilic surface: 110.42

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.