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MMsINC code: MMs01994641

Type: Ionized
Formula: C₁₆H₂₈NO₂+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1ccccc1C(CC)C

InChI:

InChI=1/C16H27NO2/c1-5-13(4)15-8-6-7-9-16(15)19-11-14(18)10-17-12(2)3/h6-9,12-14,17-18H,5,10-11H2,1-4H3/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2719 kcal/mol

Physical Properties
Molecular Weight: 266.405 g/mol	logS: -3.33582	SlogP: 1.9116	Reactive groups: 0

Topological Properties
Globularity: 0.0658202	Sterimol/B1: 1.969	Sterimol/B2: 2.56023	Sterimol/B3: 4.77356
Sterimol/B4: 9.08582	Sterimol/L: 15.512

Surface and Volume Properties
Accessible surface: 571.799	Positive charged surface: 418.021	Negative charged surface: 153.778	Volume: 300.5
Hydrophobic surface: 451.084	Hydrophilic surface: 120.715

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

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:

MMs01994640
IFLAB-ZINC02694439