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MMsINC code: MMs00899145

Type: Ionized
Formula: C₁₉H₃₄N₃O₂+

SMILES:

O=C1N(C(CC1)C(=O)NCCC[NH+]1CCCCCC1)C1CCCC1

InChI:

InChI=1/C19H33N3O2/c23-18-11-10-17(22(18)16-8-3-4-9-16)19(24)20-12-7-15-21-13-5-1-2-6-14-21/h16-17H,1-15H2,(H,20,24)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5187 kcal/mol

Physical Properties
Molecular Weight: 336.5 g/mol	logS: -2.04933	SlogP: 0.8852	Reactive groups: 0

Topological Properties
Globularity: 0.0825952	Sterimol/B1: 3.40662	Sterimol/B2: 3.76471	Sterimol/B3: 4.15343
Sterimol/B4: 6.76363	Sterimol/L: 15.9387

Surface and Volume Properties
Accessible surface: 619.836	Positive charged surface: 503.766	Negative charged surface: 116.07	Volume: 356.75
Hydrophobic surface: 535.762	Hydrophilic surface: 84.074

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

MMs00899144
CHEMDIV-ZINC02964886