MMsINC Database Search


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MMsINC code: MMs01522863

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)N(CC)CC)c1ccc(OC)cc1

InChI:

InChI=1/C20H24N2O4/c1-4-22(5-2)20(24)15-6-8-16(9-7-15)21-19(23)14-26-18-12-10-17(25-3)11-13-18/h6-13H,4-5,14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.422 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.17663	SlogP: 3.1947	Reactive groups: 0

Topological Properties
Globularity: 0.0209821	Sterimol/B1: 2.55602	Sterimol/B2: 2.85495	Sterimol/B3: 4.17688
Sterimol/B4: 6.02248	Sterimol/L: 22.3206

Surface and Volume Properties
Accessible surface: 657.185	Positive charged surface: 445.117	Negative charged surface: 212.069	Volume: 349.625
Hydrophobic surface: 522.494	Hydrophilic surface: 134.691

Pharmacophoric Properties
Hydrogen bond donors: 1	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.