MMsINC Database Search


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MMsINC code: MMs01538860

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(CC)c1cc(NC(=O)COc2ccc(NC(=O)C)cc2)ccc1OCC

InChI:

InChI=1/C20H24N2O5/c1-4-25-18-11-8-16(12-19(18)26-5-2)22-20(24)13-27-17-9-6-15(7-10-17)21-14(3)23/h6-12H,4-5,13H2,1-3H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.775 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -4.39632	SlogP: 3.4599	Reactive groups: 0

Topological Properties
Globularity: 0.014282	Sterimol/B1: 2.55861	Sterimol/B2: 3.04755	Sterimol/B3: 3.15884
Sterimol/B4: 9.14024	Sterimol/L: 22.1422

Surface and Volume Properties
Accessible surface: 710.493	Positive charged surface: 478.857	Negative charged surface: 231.636	Volume: 359
Hydrophobic surface: 546.413	Hydrophilic surface: 164.08

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.