MMsINC Database Search


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MMsINC code: MMs03022516

Type: Ionized
Formula: C₁₆H₂₀NO₂+

SMILES:

O(c1ccccc1OCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C16H19NO2/c1-17(2)12-13-18-15-10-6-7-11-16(15)19-14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8711 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.09147	SlogP: 2.0022	Reactive groups: 0

Topological Properties
Globularity: 0.138032	Sterimol/B1: 2.1633	Sterimol/B2: 3.89749	Sterimol/B3: 5.28091
Sterimol/B4: 7.31152	Sterimol/L: 13.1148

Surface and Volume Properties
Accessible surface: 530.746	Positive charged surface: 388.272	Negative charged surface: 142.474	Volume: 275.25
Hydrophobic surface: 479.555	Hydrophilic surface: 51.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03022515
PUBCHEM-ZINC03613898