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MMsINC code: MMs01885068

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C(C[NH+]1CCCCC1CC)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H24N2O/c1-3-14-8-6-7-11-20(14)12-17(21)18-13(2)19-16-10-5-4-9-15(16)18/h4-5,9-10,14,19H,3,6-8,11-12H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2902 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.44971	SlogP: 2.50642	Reactive groups: 0

Topological Properties
Globularity: 0.137699	Sterimol/B1: 2.29358	Sterimol/B2: 4.07773	Sterimol/B3: 5.61651
Sterimol/B4: 6.34494	Sterimol/L: 15.1068

Surface and Volume Properties
Accessible surface: 538.568	Positive charged surface: 364.766	Negative charged surface: 168.862	Volume: 307.25
Hydrophobic surface: 471.119	Hydrophilic surface: 67.449

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

search links for this molecule:

Parent related molecule:

MMs01885067
IBS-ZINC04336974