MMsINC Database Search


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MMsINC code: MMs03160014

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(c1cc(ccc1)CNCCOC)c1ccccc1

InChI:

InChI=1/C16H19NO2/c1-18-11-10-17-13-14-6-5-9-16(12-14)19-15-7-3-2-4-8-15/h2-9,12,17H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6224 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.05073	SlogP: 3.4813	Reactive groups: 0

Topological Properties
Globularity: 0.0550161	Sterimol/B1: 2.40562	Sterimol/B2: 3.32741	Sterimol/B3: 3.87594
Sterimol/B4: 6.69889	Sterimol/L: 16.8488

Surface and Volume Properties
Accessible surface: 543.797	Positive charged surface: 388.922	Negative charged surface: 154.876	Volume: 271
Hydrophobic surface: 519.095	Hydrophilic surface: 24.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03160015
PUBCHEM-ZINC04700385