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MMsINC code: MMs00828105

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NC(CC)C

InChI:

InChI=1/C16H24N2O2/c1-3-13(2)17-16(19)15-6-4-14(5-7-15)12-18-8-10-20-11-9-18/h4-7,13H,3,8-12H2,1-2H3,(H,17,19)/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2517 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.52574	SlogP: 0.8964	Reactive groups: 0

Topological Properties
Globularity: 0.0666494	Sterimol/B1: 2.46195	Sterimol/B2: 3.31717	Sterimol/B3: 4.3385
Sterimol/B4: 6.21481	Sterimol/L: 16.6898

Surface and Volume Properties
Accessible surface: 558.484	Positive charged surface: 421.554	Negative charged surface: 136.931	Volume: 296.625
Hydrophobic surface: 450.417	Hydrophilic surface: 108.067

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

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:

MMs00828104
CHEMBRIDGE-ZINC05022603