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MMsINC code: MMs00943058

Type: Ionized
Formula: C₂₀H₃₆N₃O₂+

SMILES:

O=C1N(C(CC1)C(=O)NCCC[NH+]1CCCCC1C)C1CCCCC1

InChI:

InChI=1/C20H35N3O2/c1-16-8-5-6-14-22(16)15-7-13-21-20(25)18-11-12-19(24)23(18)17-9-3-2-4-10-17/h16-18H,2-15H2,1H3,(H,21,25)/p+1/t16-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3366 kcal/mol

Physical Properties
Molecular Weight: 350.527 g/mol	logS: -2.68999	SlogP: 1.2737	Reactive groups: 0

Topological Properties
Globularity: 0.107819	Sterimol/B1: 2.93899	Sterimol/B2: 3.70226	Sterimol/B3: 6.33674
Sterimol/B4: 6.66228	Sterimol/L: 17.4986

Surface and Volume Properties
Accessible surface: 661.886	Positive charged surface: 542.807	Negative charged surface: 119.079	Volume: 375.5
Hydrophobic surface: 569.822	Hydrophilic surface: 92.064

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:

MMs00943057
CHEMDIV-ZINC04708834