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MMsINC code: MMs01885465

Type: Ionized
Formula: C₁₃H₂₀N₃O₂+

SMILES:

O=C(NCCCCC[NH3+])\C(=N\O)\c1ccccc1

InChI:

InChI=1/C13H19N3O2/c14-9-5-2-6-10-15-13(17)12(16-18)11-7-3-1-4-8-11/h1,3-4,7-8,18H,2,5-6,9-10,14H2,(H,15,17)/p+1/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0531 kcal/mol

Physical Properties
Molecular Weight: 250.322 g/mol	logS: -1.94986	SlogP: 0.3933	Reactive groups: 0

Topological Properties
Globularity: 0.0476903	Sterimol/B1: 2.57544	Sterimol/B2: 2.8759	Sterimol/B3: 4.62314
Sterimol/B4: 7.09631	Sterimol/L: 17.3319

Surface and Volume Properties
Accessible surface: 538.948	Positive charged surface: 385.293	Negative charged surface: 153.654	Volume: 256.875
Hydrophobic surface: 347.536	Hydrophilic surface: 191.412

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs01885464
IBS-ZINC04350250