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MMsINC code: MMs01827172

Type: Ionized
Formula: C₁₇H₂₁N₂O₄-

SMILES:

O=C(NC(=C(C)C)C(=O)NC(C(C)C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H22N2O4/c1-10(2)13(16(21)19-14(11(3)4)17(22)23)18-15(20)12-8-6-5-7-9-12/h5-9,11,14H,1-4H3,(H,18,20)(H,19,21)(H,22,23)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4327 kcal/mol

Physical Properties
Molecular Weight: 317.365 g/mol	logS: -3.2863	SlogP: 0.601	Reactive groups: 0

Topological Properties
Globularity: 0.0828889	Sterimol/B1: 3.4361	Sterimol/B2: 3.66396	Sterimol/B3: 4.62653
Sterimol/B4: 7.11454	Sterimol/L: 16.473

Surface and Volume Properties
Accessible surface: 577.488	Positive charged surface: 324.318	Negative charged surface: 253.171	Volume: 312.75
Hydrophobic surface: 417.302	Hydrophilic surface: 160.186

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01827171
IBS-ZINC02299581