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MMsINC code: MMs03395373

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

OCC[NH+]1CCN(CC1)C(=O)c1ccccc1C

InChI:

InChI=1/C14H20N2O2/c1-12-4-2-3-5-13(12)14(18)16-8-6-15(7-9-16)10-11-17/h2-5,17H,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3084 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.71874	SlogP: -0.67198	Reactive groups: 0

Topological Properties
Globularity: 0.1519	Sterimol/B1: 2.24911	Sterimol/B2: 2.43121	Sterimol/B3: 4.99349
Sterimol/B4: 6.35077	Sterimol/L: 14.0941

Surface and Volume Properties
Accessible surface: 487.451	Positive charged surface: 364.358	Negative charged surface: 123.093	Volume: 260.125
Hydrophobic surface: 394.989	Hydrophilic surface: 92.462

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03395372
PUBCHEM-ZINC05815664