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MMsINC code: MMs02213168

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ccc(N(C(=O)C)C)cc1

InChI:

InChI=1/C17H22N2O4/c1-11(20)19(2)13-9-7-12(8-10-13)18-16(21)14-5-3-4-6-15(14)17(22)23/h7-10,14-15H,3-6H2,1-2H3,(H,18,21)(H,22,23)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.654 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.78205	SlogP: 2.4988	Reactive groups: 0

Topological Properties
Globularity: 0.0911051	Sterimol/B1: 2.60559	Sterimol/B2: 4.1154	Sterimol/B3: 4.93398
Sterimol/B4: 5.78011	Sterimol/L: 15.3095

Surface and Volume Properties
Accessible surface: 556.851	Positive charged surface: 386.884	Negative charged surface: 169.968	Volume: 303.875
Hydrophobic surface: 425.693	Hydrophilic surface: 131.158

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02213169
NCID-ZINC00038609