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MMsINC code: MMs02371385

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

O=C(CC[NH+]1CCCCC1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C16H22N2O2/c1-13(19)17-15-7-5-14(6-8-15)16(20)9-12-18-10-3-2-4-11-18/h5-8H,2-4,9-12H2,1H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4241 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -2.40881	SlogP: 1.2866	Reactive groups: 0

Topological Properties
Globularity: 0.0246818	Sterimol/B1: 2.88189	Sterimol/B2: 3.17762	Sterimol/B3: 3.48466
Sterimol/B4: 5.73286	Sterimol/L: 17.979

Surface and Volume Properties
Accessible surface: 551.171	Positive charged surface: 392.905	Negative charged surface: 158.266	Volume: 288.25
Hydrophobic surface: 443.804	Hydrophilic surface: 107.367

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:

MMs02371384
NCID-ZINC01848505