MMsINC Database Search


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MMsINC code: MMs01731582

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1c2c([nH]cc2C)ccc1

InChI:

InChI=1/C16H24N2O2/c1-11-8-17-13-6-5-7-14(15(11)13)20-10-12(19)9-18-16(2,3)4/h5-8,12,17-19H,9-10H2,1-4H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1255 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.40727	SlogP: 1.57792	Reactive groups: 0

Topological Properties
Globularity: 0.041352	Sterimol/B1: 2.47045	Sterimol/B2: 3.41431	Sterimol/B3: 3.7989
Sterimol/B4: 7.8614	Sterimol/L: 16.4065

Surface and Volume Properties
Accessible surface: 550.809	Positive charged surface: 379.457	Negative charged surface: 166.558	Volume: 295.75
Hydrophobic surface: 412.33	Hydrophilic surface: 138.479

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01731581
IBS-ZINC00185556