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MMsINC code: MMs00258669

Type: Ionized
Formula: C₁₉H₂₈N₃O₃+

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)NCC[NH+](CC)CC)cccc2

InChI:

InChI=1/C19H27N3O3/c1-4-12-22-15-10-8-7-9-14(15)17(23)16(19(22)25)18(24)20-11-13-21(5-2)6-3/h7-10,23H,4-6,11-13H2,1-3H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.707 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -3.02234	SlogP: 0.7532	Reactive groups: 0

Topological Properties
Globularity: 0.0526508	Sterimol/B1: 2.25366	Sterimol/B2: 3.00559	Sterimol/B3: 4.66311
Sterimol/B4: 9.25143	Sterimol/L: 17.2749

Surface and Volume Properties
Accessible surface: 637.218	Positive charged surface: 463.834	Negative charged surface: 173.384	Volume: 354.375
Hydrophobic surface: 477.349	Hydrophilic surface: 159.869

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:

MMs00258668
ASINEX-ZINC01821997