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MMsINC code: MMs03176469

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1434 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -2.16991	SlogP: -0.36008	Reactive groups: 0

Topological Properties
Globularity: 0.0439968	Sterimol/B1: 2.45848	Sterimol/B2: 3.0504	Sterimol/B3: 3.82566
Sterimol/B4: 6.0276	Sterimol/L: 16.0265

Surface and Volume Properties
Accessible surface: 509.796	Positive charged surface: 387.872	Negative charged surface: 121.924	Volume: 261.375
Hydrophobic surface: 430.854	Hydrophilic surface: 78.942

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:

MMs03176468
PUBCHEM-ZINC04828876