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IBS-ZINC05235332

MMsINC code: MMs01932966

Type: Ionized
Formula: C₁₉H₂₂N₃O₄+

SMILES:

o1cccc1C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(\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/h3,5-9,12,16,23H,4,10-11H2,1-2H3/p+1/b17-15+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4156 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -2.4313	SlogP: 0.7264	Reactive groups: 1

Topological Properties
Globularity: 0.100515	Sterimol/B1: 3.1529	Sterimol/B2: 4.08756	Sterimol/B3: 4.6104
Sterimol/B4: 9.1648	Sterimol/L: 16.7156

Surface and Volume Properties
Accessible surface: 634.119	Positive charged surface: 458.249	Negative charged surface: 175.87	Volume: 343.75
Hydrophobic surface: 450.108	Hydrophilic surface: 184.011

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

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Parent related molecule:

MMs01932960
IBS-ZINC05235332