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MMsINC code: MMs00480881

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O(C)c1ccccc1C1[NH2+]CCN(C1)C(OC(C)(C)C)=O

InChI:

InChI=1/C16H24N2O3/c1-16(2,3)21-15(19)18-10-9-17-13(11-18)12-7-5-6-8-14(12)20-4/h5-8,13,17H,9-11H2,1-4H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3781 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -2.42524	SlogP: 1.6459	Reactive groups: 0

Topological Properties
Globularity: 0.0824882	Sterimol/B1: 3.7402	Sterimol/B2: 3.89756	Sterimol/B3: 3.99982
Sterimol/B4: 6.12931	Sterimol/L: 15.7479

Surface and Volume Properties
Accessible surface: 563.548	Positive charged surface: 434.348	Negative charged surface: 129.2	Volume: 305.375
Hydrophobic surface: 467.589	Hydrophilic surface: 95.959

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00480880
AURORAFEINCHEMIE-ZINC06744568