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MMsINC code: MMs01724734

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1c2CCC(=O)Nc2ccc1

InChI:

InChI=1/C16H24N2O3/c1-16(2,3)17-9-11(19)10-21-14-6-4-5-13-12(14)7-8-15(20)18-13/h4-6,11,17,19H,7-10H2,1-3H3,(H,18,20)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1526 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.22478	SlogP: 0.67287	Reactive groups: 0

Topological Properties
Globularity: 0.0399005	Sterimol/B1: 2.28186	Sterimol/B2: 4.70406	Sterimol/B3: 4.91629
Sterimol/B4: 5.32971	Sterimol/L: 17.1899

Surface and Volume Properties
Accessible surface: 565.657	Positive charged surface: 402.797	Negative charged surface: 162.86	Volume: 300.625
Hydrophobic surface: 401.304	Hydrophilic surface: 164.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01724733
FDA-ZINC00000128