MMsINC Database Search


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MMsINC code: MMs01523674

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)Nc1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H20N2O4/c1-27-19-13-11-18(12-14-19)24-22(26)16-7-9-17(10-8-16)23-21(25)15-28-20-5-3-2-4-6-20/h2-14H,15H2,1H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.959 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.45206	SlogP: 3.965	Reactive groups: 0

Topological Properties
Globularity: 0.00642671	Sterimol/B1: 2.43427	Sterimol/B2: 2.61329	Sterimol/B3: 3.26816
Sterimol/B4: 5.87865	Sterimol/L: 24.471

Surface and Volume Properties
Accessible surface: 683.365	Positive charged surface: 414.608	Negative charged surface: 268.756	Volume: 359.75
Hydrophobic surface: 579.741	Hydrophilic surface: 103.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.