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MMsINC code: MMs01894510

Type: Ionized
Formula: C₁₈H₂₅N₂O+

SMILES:

O=C(C[NH+]1CCCCC1C)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C18H24N2O/c1-13-8-6-7-11-20(13)12-17(21)18-14(2)19(3)16-10-5-4-9-15(16)18/h4-5,9-10,13H,6-8,11-12H2,1-3H3/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4756 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -3.14195	SlogP: 2.48592	Reactive groups: 0

Topological Properties
Globularity: 0.0757349	Sterimol/B1: 2.11588	Sterimol/B2: 3.27453	Sterimol/B3: 4.12975
Sterimol/B4: 8.5124	Sterimol/L: 14.7059

Surface and Volume Properties
Accessible surface: 543.787	Positive charged surface: 383.923	Negative charged surface: 154.961	Volume: 309
Hydrophobic surface: 490.069	Hydrophilic surface: 53.718

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01894509
IBS-ZINC04806887