MMsINC Database Search


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MMsINC code: MMs01444266

Type: Neutral
Formula: C₂₀H₁₄N₂O₃

SMILES:

O(C(=O)c1c2c(ccc1)cccc2)CC(=O)Nc1ccccc1C#N

InChI:

InChI=1/C20H14N2O3/c21-12-15-7-2-4-11-18(15)22-19(23)13-25-20(24)17-10-5-8-14-6-1-3-9-16(14)17/h1-11H,13H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.239 kcal/mol

Physical Properties
Molecular Weight: 330.343 g/mol	logS: -5.99185	SlogP: 3.50698	Reactive groups: 0

Topological Properties
Globularity: 0.00775461	Sterimol/B1: 2.48435	Sterimol/B2: 3.06364	Sterimol/B3: 4.22627
Sterimol/B4: 6.20313	Sterimol/L: 18.4908

Surface and Volume Properties
Accessible surface: 601.931	Positive charged surface: 314.329	Negative charged surface: 276.532	Volume: 310.625
Hydrophobic surface: 462.07	Hydrophilic surface: 139.861

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.