MMsINC Database Search


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MMsINC code: MMs01795255

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O1C(N2C(CCC2=O)C(=O)Nc2ccc(cc2)C)c2c(cccc2)C1=O

InChI:

InChI=1/C20H18N2O4/c1-12-6-8-13(9-7-12)21-18(24)16-10-11-17(23)22(16)19-14-4-2-3-5-15(14)20(25)26-19/h2-9,16,19H,10-11H2,1H3,(H,21,24)/t16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0156 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.5392	SlogP: 2.88922	Reactive groups: 0

Topological Properties
Globularity: 0.0759436	Sterimol/B1: 2.57026	Sterimol/B2: 4.71199	Sterimol/B3: 4.99922
Sterimol/B4: 5.64793	Sterimol/L: 18.0015

Surface and Volume Properties
Accessible surface: 590.555	Positive charged surface: 334.863	Negative charged surface: 255.692	Volume: 326.125
Hydrophobic surface: 477.86	Hydrophilic surface: 112.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.