MMsINC Database Search


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MMsINC code: MMs01574195

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

O(C(=O)c1cc(ccc1)C#N)C(C(=O)c1c2c([nH]c1C)cccc2)C

InChI:

InChI=1/C20H16N2O3/c1-12-18(16-8-3-4-9-17(16)22-12)19(23)13(2)25-20(24)15-7-5-6-14(10-15)11-21/h3-10,13,22H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9218 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -5.14729	SlogP: 3.7762	Reactive groups: 0

Topological Properties
Globularity: 0.0619061	Sterimol/B1: 2.33814	Sterimol/B2: 3.63617	Sterimol/B3: 4.33599
Sterimol/B4: 7.51799	Sterimol/L: 18.6466

Surface and Volume Properties
Accessible surface: 594.865	Positive charged surface: 305.453	Negative charged surface: 285.642	Volume: 320.125
Hydrophobic surface: 413.562	Hydrophilic surface: 181.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.