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MMsINC code: MMs02337853

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

OC(CC[NH+](CC)CC)c1cc2[nH]c3c(c2cc1)cccc3

InChI:

InChI=1/C19H24N2O/c1-3-21(4-2)12-11-19(22)14-9-10-16-15-7-5-6-8-17(15)20-18(16)13-14/h5-10,13,19-20,22H,3-4,11-12H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8707 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -4.02217	SlogP: 2.7648	Reactive groups: 0

Topological Properties
Globularity: 0.0713098	Sterimol/B1: 2.26372	Sterimol/B2: 2.57782	Sterimol/B3: 5.14155
Sterimol/B4: 6.38916	Sterimol/L: 17.8219

Surface and Volume Properties
Accessible surface: 594.649	Positive charged surface: 391.845	Negative charged surface: 192.542	Volume: 318.25
Hydrophobic surface: 475.058	Hydrophilic surface: 119.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02337852
NCID-ZINC01710639