MMsINC Database Search


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MMsINC code: MMs00063095

Type: Ionized
Formula: C₁₆H₁₈NO₂+

SMILES:

O1CCOc2c1cc(cc2)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C16H17NO2/c17-14(10-12-4-2-1-3-5-12)13-6-7-15-16(11-13)19-9-8-18-15/h1-7,11,14H,8-10,17H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0354 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -3.10438	SlogP: 2.07897	Reactive groups: 0

Topological Properties
Globularity: 0.0535539	Sterimol/B1: 3.05699	Sterimol/B2: 3.51104	Sterimol/B3: 3.89901
Sterimol/B4: 4.94287	Sterimol/L: 16.3992

Surface and Volume Properties
Accessible surface: 501.573	Positive charged surface: 353.511	Negative charged surface: 148.062	Volume: 262.125
Hydrophobic surface: 428.126	Hydrophilic surface: 73.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00063094
ASINEX-ZINC00042797