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MMsINC code: MMs01932957

Type: Ionized
Formula: C₁₉H₂₂N₃O₄+

SMILES:

o1cccc1C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C19H21N3O4/c1-21(2)10-4-11-22-16(14-5-3-12-26-14)15(18(24)19(22)25)17(23)13-6-8-20-9-7-13/h3,5-9,12,15-16H,4,10-11H2,1-2H3/p+1/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4254 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -2.32964	SlogP: 0.2562	Reactive groups: 0

Topological Properties
Globularity: 0.104369	Sterimol/B1: 3.9545	Sterimol/B2: 4.71308	Sterimol/B3: 4.86281
Sterimol/B4: 5.3782	Sterimol/L: 16.6026

Surface and Volume Properties
Accessible surface: 600.735	Positive charged surface: 434.263	Negative charged surface: 166.472	Volume: 344
Hydrophobic surface: 418.578	Hydrophilic surface: 182.157

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

search links for this molecule:

Parent related molecule:

MMs01932952
IBS-ZINC05235331