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MMsINC code: MMs02844863

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C[NH+](CC)CC)cc1

InChI:

InChI=1/C14H20N2O2/c1-4-16(5-2)10-14(18)15-13-8-6-12(7-9-13)11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8706 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -2.42716	SlogP: 0.7524	Reactive groups: 0

Topological Properties
Globularity: 0.0704402	Sterimol/B1: 2.06371	Sterimol/B2: 3.09472	Sterimol/B3: 5.34761
Sterimol/B4: 5.34894	Sterimol/L: 15.9189

Surface and Volume Properties
Accessible surface: 521.99	Positive charged surface: 350.557	Negative charged surface: 171.433	Volume: 265.75
Hydrophobic surface: 388.839	Hydrophilic surface: 133.151

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

search links for this molecule:

Parent related molecule:

MMs02844862
PUBCHEM-ZINC02003365