MMsINC Database Search


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MMsINC code: MMs02011329

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O=C(C(=O)Nc1cc(ccc1)C(=O)C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C20H18N2O3/c1-12-18(16-9-4-5-10-17(16)22(12)3)19(24)20(25)21-15-8-6-7-14(11-15)13(2)23/h4-11H,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.965 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -4.49579	SlogP: 3.86992	Reactive groups: 0

Topological Properties
Globularity: 0.111572	Sterimol/B1: 2.07122	Sterimol/B2: 3.36661	Sterimol/B3: 4.92032
Sterimol/B4: 7.90911	Sterimol/L: 15.3073

Surface and Volume Properties
Accessible surface: 594.843	Positive charged surface: 334.492	Negative charged surface: 256.416	Volume: 324
Hydrophobic surface: 485.254	Hydrophilic surface: 109.589

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.