MMsINC Database Search


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MMsINC code: MMs01513931

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C)cc1)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H18N2O4/c1-12-19(16-5-3-4-6-17(16)21-12)18(24)11-26-20(25)14-7-9-15(10-8-14)22-13(2)23/h3-10,21H,11H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.27 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.6786	SlogP: 3.47442	Reactive groups: 0

Topological Properties
Globularity: 0.0350828	Sterimol/B1: 2.14558	Sterimol/B2: 3.17191	Sterimol/B3: 4.51512
Sterimol/B4: 8.40858	Sterimol/L: 20.2401

Surface and Volume Properties
Accessible surface: 629.396	Positive charged surface: 349.873	Negative charged surface: 274.639	Volume: 328.75
Hydrophobic surface: 483.473	Hydrophilic surface: 145.923

Pharmacophoric Properties
Hydrogen bond donors: 2	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.