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MMsINC code: MMs03154876

Type: Ionized
Formula: C₁₄H₂₄NO₂+

SMILES:

O(C)c1cc(OC)ccc1C[NH+](CCCC)C

InChI:

InChI=1/C14H23NO2/c1-5-6-9-15(2)11-12-7-8-13(16-3)10-14(12)17-4/h7-8,10H,5-6,9,11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6092 kcal/mol

Physical Properties
Molecular Weight: 238.351 g/mol	logS: -2.3769	SlogP: 1.785	Reactive groups: 0

Topological Properties
Globularity: 0.0545871	Sterimol/B1: 3.42647	Sterimol/B2: 3.53813	Sterimol/B3: 4.12681
Sterimol/B4: 4.81264	Sterimol/L: 17.0225

Surface and Volume Properties
Accessible surface: 518.977	Positive charged surface: 438.93	Negative charged surface: 80.0475	Volume: 266.625
Hydrophobic surface: 461.09	Hydrophilic surface: 57.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03154875
PUBCHEM-ZINC04680643