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MMsINC code: MMs00081125

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

OC(=O)CCCC(=O)Nc1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C17H22N2O4/c20-15(9-6-10-16(21)22)18-14-8-3-2-7-13(14)17(23)19-11-4-1-5-12-19/h2-3,7-8H,1,4-6,9-12H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0609 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.34271	SlogP: 2.5061	Reactive groups: 0

Topological Properties
Globularity: 0.0533335	Sterimol/B1: 2.57688	Sterimol/B2: 3.52405	Sterimol/B3: 3.70458
Sterimol/B4: 8.84399	Sterimol/L: 17.1295

Surface and Volume Properties
Accessible surface: 580.992	Positive charged surface: 400.08	Negative charged surface: 180.912	Volume: 308
Hydrophobic surface: 423.646	Hydrophilic surface: 157.346

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00081126
ASINEX-ZINC00136401