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MMsINC code: MMs00565306

Type: Ionized
Formula: C₁₇H₁₈N₃O₃+

SMILES:

O=C1/C(=C(\O)/C)/C(N(CCc2[nH+]c[nH]c2)C1=O)c1ccccc1

InChI:

InChI=1/C17H17N3O3/c1-11(21)14-15(12-5-3-2-4-6-12)20(17(23)16(14)22)8-7-13-9-18-10-19-13/h2-6,9-10,15,21H,7-8H2,1H3,(H,18,19)/p+1/b14-11+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5234 kcal/mol

Physical Properties
Molecular Weight: 312.349 g/mol	logS: -2.66418	SlogP: 1.45137	Reactive groups: 1

Topological Properties
Globularity: 0.160533	Sterimol/B1: 2.6416	Sterimol/B2: 2.9019	Sterimol/B3: 5.05941
Sterimol/B4: 8.31263	Sterimol/L: 14.9044

Surface and Volume Properties
Accessible surface: 563.325	Positive charged surface: 390.214	Negative charged surface: 173.111	Volume: 300.75
Hydrophobic surface: 346.456	Hydrophilic surface: 216.869

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

MMs00565300
CHEMBLOCK-ZINC04625501