MMsINC Database Search


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MMsINC code: MMs00749582

Type: Ionized
Formula: C₁₆H₂₀NO₂+

SMILES:

O(CC[NH2+]CCO)c1ccccc1-c1ccccc1

InChI:

InChI=1/C16H19NO2/c18-12-10-17-11-13-19-16-9-5-4-8-15(16)14-6-2-1-3-7-14/h1-9,17-18H,10-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8204 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -3.40165	SlogP: 1.2881	Reactive groups: 0

Topological Properties
Globularity: 0.166188	Sterimol/B1: 2.097	Sterimol/B2: 3.58656	Sterimol/B3: 4.38284
Sterimol/B4: 7.77786	Sterimol/L: 13.1833

Surface and Volume Properties
Accessible surface: 482.876	Positive charged surface: 356.232	Negative charged surface: 124.42	Volume: 274.25
Hydrophobic surface: 426.464	Hydrophilic surface: 56.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00749581
CHEMBRIDGE-ZINC03000805