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MMsINC code: MMs02011253

Type: Ionized
Formula: C₁₉H₂₈N₃O₂+

SMILES:

O=C(C(=O)NCCC[NH+](CC)CC)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C19H27N3O2/c1-5-22(6-2)13-9-12-20-19(24)18(23)17-14(3)21(4)16-11-8-7-10-15(16)17/h7-8,10-11H,5-6,9,12-13H2,1-4H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7988 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -3.08935	SlogP: 1.45962	Reactive groups: 0

Topological Properties
Globularity: 0.0808599	Sterimol/B1: 2.54582	Sterimol/B2: 4.43914	Sterimol/B3: 5.89752
Sterimol/B4: 6.61475	Sterimol/L: 18.352

Surface and Volume Properties
Accessible surface: 641.151	Positive charged surface: 452.189	Negative charged surface: 184.168	Volume: 352.75
Hydrophobic surface: 510.19	Hydrophilic surface: 130.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02011252
IFLAB-ZINC04062497