MMsINC Database Search


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MMsINC code: MMs01485864

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)COC(=O)c1cc(N(C)C)ccc1

InChI:

InChI=1/C20H24N2O4/c1-22(2)17-6-4-5-16(13-17)20(24)26-14-19(23)21-12-11-15-7-9-18(25-3)10-8-15/h4-10,13H,11-12,14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6849 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -3.74634	SlogP: 2.27687	Reactive groups: 0

Topological Properties
Globularity: 0.0187801	Sterimol/B1: 3.40103	Sterimol/B2: 3.96018	Sterimol/B3: 4.02779
Sterimol/B4: 4.72796	Sterimol/L: 23.4815

Surface and Volume Properties
Accessible surface: 682.706	Positive charged surface: 494.604	Negative charged surface: 188.103	Volume: 353.375
Hydrophobic surface: 579.949	Hydrophilic surface: 102.757

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.