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MMsINC code: MMs00561011

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

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

InChI:

InChI=1/C16H24N2O3/c1-16(2,11-13-3-5-14(19)6-4-13)17-15(20)12-18-7-9-21-10-8-18/h3-6,19H,7-12H2,1-2H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1363 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.04993	SlogP: -0.25543	Reactive groups: 0

Topological Properties
Globularity: 0.0486933	Sterimol/B1: 2.26305	Sterimol/B2: 2.5154	Sterimol/B3: 4.58771
Sterimol/B4: 5.50805	Sterimol/L: 18.1729

Surface and Volume Properties
Accessible surface: 555.211	Positive charged surface: 418.632	Negative charged surface: 136.58	Volume: 303.375
Hydrophobic surface: 415.308	Hydrophilic surface: 139.903

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

MMs00561010
CHEMBLOCK-ZINC04601866