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MMsINC code: MMs01904213

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C(C[NH+]1CC(CC(C1)C)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H24N2O/c1-12-8-13(2)10-20(9-12)11-17(21)18-14(3)19-16-7-5-4-6-15(16)18/h4-7,12-13,19H,8-11H2,1-3H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.684 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.32427	SlogP: 2.21982	Reactive groups: 0

Topological Properties
Globularity: 0.0609213	Sterimol/B1: 2.11816	Sterimol/B2: 2.76795	Sterimol/B3: 4.32933
Sterimol/B4: 8.45704	Sterimol/L: 15.3817

Surface and Volume Properties
Accessible surface: 547.278	Positive charged surface: 380.973	Negative charged surface: 161.376	Volume: 303.75
Hydrophobic surface: 456.81	Hydrophilic surface: 90.468

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

MMs01904212
IBS-ZINC04871746