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MMsINC code: MMs00260067

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(C)c1ccc(cc1C)CN1CCNC(=O)C1CC(OCC)=O

InChI:

InChI=1/C17H24N2O4/c1-4-23-16(20)10-14-17(21)18-7-8-19(14)11-13-5-6-15(22-3)12(2)9-13/h5-6,9,14H,4,7-8,10-11H2,1-3H3,(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.051 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.40589	SlogP: 1.52362	Reactive groups: 1

Topological Properties
Globularity: 0.122573	Sterimol/B1: 2.21318	Sterimol/B2: 3.63948	Sterimol/B3: 3.88411
Sterimol/B4: 8.93893	Sterimol/L: 13.8755

Surface and Volume Properties
Accessible surface: 578.585	Positive charged surface: 441.2	Negative charged surface: 137.385	Volume: 314.25
Hydrophobic surface: 465.19	Hydrophilic surface: 113.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00260068
ASINEX-ZINC01926617