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MMsINC code: MMs03965698

Type: Ionized
Formula: C₁₇H₂₀N₃O₄-

SMILES:

O=C1N(N(C)C(C)=C1NC(=O)CC(CC(=O)[O-])C)c1ccccc1

InChI:

InChI=1/C17H21N3O4/c1-11(10-15(22)23)9-14(21)18-16-12(2)19(3)20(17(16)24)13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,18,21)(H,22,23)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1975 kcal/mol

Physical Properties
Molecular Weight: 330.364 g/mol	logS: -2.95666	SlogP: 0.3939	Reactive groups: 0

Topological Properties
Globularity: 0.0544719	Sterimol/B1: 2.08252	Sterimol/B2: 2.81472	Sterimol/B3: 4.02773
Sterimol/B4: 7.61292	Sterimol/L: 17.7948

Surface and Volume Properties
Accessible surface: 576.709	Positive charged surface: 339.692	Negative charged surface: 237.017	Volume: 315.25
Hydrophobic surface: 410.759	Hydrophilic surface: 165.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03965697
VITASM-ZINC04784806