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MMsINC code: MMs02813589

Type: Ionized
Formula: C₁₇H₂₄N₃O₄+

SMILES:

O(CC(O)C[NH2+]CCN1C=C(C)C(=O)NC1=O)c1ccccc1C

InChI:

InChI=1/C17H23N3O4/c1-12-5-3-4-6-15(12)24-11-14(21)9-18-7-8-20-10-13(2)16(22)19-17(20)23/h3-6,10,14,18,21H,7-9,11H2,1-2H3,(H,19,22,23)/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3504 kcal/mol

Physical Properties
Molecular Weight: 334.396 g/mol	logS: -1.86921	SlogP: -0.24628	Reactive groups: 0

Topological Properties
Globularity: 0.0599489	Sterimol/B1: 2.18283	Sterimol/B2: 2.931	Sterimol/B3: 5.52284
Sterimol/B4: 5.55208	Sterimol/L: 19.8596

Surface and Volume Properties
Accessible surface: 627.058	Positive charged surface: 424.884	Negative charged surface: 202.173	Volume: 326.125
Hydrophobic surface: 455.089	Hydrophilic surface: 171.969

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02813588
PUBCHEM-ZINC01532362