MMsINC Database Search


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MMsINC code: MMs02090511

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)N(CC)CC)CC

InChI:

InChI=1/C20H24N2O4/c1-5-22(6-2)19(24)18(23)17-16(14-11-9-8-10-12-14)15(13(4)21-17)20(25)26-7-3/h8-12,21H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8976 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.45564	SlogP: 3.21792	Reactive groups: 0

Topological Properties
Globularity: 0.0819679	Sterimol/B1: 2.07346	Sterimol/B2: 4.20612	Sterimol/B3: 5.15334
Sterimol/B4: 8.32199	Sterimol/L: 16.9011

Surface and Volume Properties
Accessible surface: 633.488	Positive charged surface: 418.831	Negative charged surface: 214.658	Volume: 353.375
Hydrophobic surface: 485.107	Hydrophilic surface: 148.381

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.