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MMsINC code: MMs02249063

Type: Ionized
Formula: C₁₂H₂₀NO+

SMILES:

OC(C([NH2+]C)(CC)C)c1ccccc1

InChI:

InChI=1/C12H19NO/c1-4-12(2,13-3)11(14)10-8-6-5-7-9-10/h5-9,11,13-14H,4H2,1-3H3/p+1/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3025 kcal/mol

Physical Properties
Molecular Weight: 194.298 g/mol	logS: -1.75464	SlogP: 1.1774	Reactive groups: 0

Topological Properties
Globularity: 0.159557	Sterimol/B1: 2.38997	Sterimol/B2: 3.45434	Sterimol/B3: 3.62311
Sterimol/B4: 6.11943	Sterimol/L: 12.5312

Surface and Volume Properties
Accessible surface: 416.43	Positive charged surface: 300.06	Negative charged surface: 116.37	Volume: 220.25
Hydrophobic surface: 314.766	Hydrophilic surface: 101.664

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:

MMs02249062
NCID-ZINC01594746