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MMsINC code: MMs03161584

Type: Ionized
Formula: C₂₀H₃₆N₃O₂+

SMILES:

O=C1N(C(CC1)C(=O)NCCC[NH+]1CCCCC1CC)C1CCCC1

InChI:

InChI=1/C20H35N3O2/c1-2-16-8-5-6-14-22(16)15-7-13-21-20(25)18-11-12-19(24)23(18)17-9-3-4-10-17/h16-18H,2-15H2,1H3,(H,21,25)/p+1/t16-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4297 kcal/mol

Physical Properties
Molecular Weight: 350.527 g/mol	logS: -2.37654	SlogP: 1.2737	Reactive groups: 0

Topological Properties
Globularity: 0.121239	Sterimol/B1: 2.27003	Sterimol/B2: 4.00145	Sterimol/B3: 6.24162
Sterimol/B4: 6.33829	Sterimol/L: 15.8255

Surface and Volume Properties
Accessible surface: 638.694	Positive charged surface: 504.719	Negative charged surface: 133.975	Volume: 376.625
Hydrophobic surface: 539.091	Hydrophilic surface: 99.603

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03161583
PUBCHEM-ZINC04707283