MMsINC Database Search


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MMsINC code: MMs00111768

Type: Ionized
Formula: C₁₆H₁₈NO₂+

SMILES:

O1c2c(OCC1C[NH2+]Cc1ccccc1)cccc2

InChI:

InChI=1/C16H17NO2/c1-2-6-13(7-3-1)10-17-11-14-12-18-15-8-4-5-9-16(15)19-14/h1-9,14,17H,10-12H2/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.215 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -3.14493	SlogP: 1.8564	Reactive groups: 0

Topological Properties
Globularity: 0.0554321	Sterimol/B1: 3.02403	Sterimol/B2: 3.47844	Sterimol/B3: 3.84613
Sterimol/B4: 6.17247	Sterimol/L: 15.5177

Surface and Volume Properties
Accessible surface: 513.668	Positive charged surface: 343.293	Negative charged surface: 170.375	Volume: 263.375
Hydrophobic surface: 472.984	Hydrophilic surface: 40.684

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

search links for this molecule:

Parent related molecule:

MMs00111767
ASINEX-ZINC00295008