MMsINC Database Search


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MMsINC code: MMs00619952

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(c2cccc(C)c2C)C(=O)c2c1cc(NC(=O)C(C)C)cc2

InChI:

InChI=1/C20H20N2O3/c1-11(2)18(23)21-14-8-9-15-16(10-14)20(25)22(19(15)24)17-7-5-6-12(3)13(17)4/h5-11H,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.384 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -5.00597	SlogP: 3.69854	Reactive groups: 0

Topological Properties
Globularity: 0.0610495	Sterimol/B1: 2.15991	Sterimol/B2: 3.80705	Sterimol/B3: 4.16187
Sterimol/B4: 5.91101	Sterimol/L: 18.4657

Surface and Volume Properties
Accessible surface: 595.239	Positive charged surface: 346.039	Negative charged surface: 249.2	Volume: 326.875
Hydrophobic surface: 454.336	Hydrophilic surface: 140.903

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.