MMsINC Database Search


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MMsINC code: MMs00428761

Type: Ionized
Formula: C₁₆H₁₈NO₂+

SMILES:

O1CCOc2c1cc(cc2)C[NH2+]Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9899 kcal/mol

Physical Properties
Molecular Weight: 256.325 g/mol	logS: -3.11849	SlogP: 2.2542	Reactive groups: 0

Topological Properties
Globularity: 0.0885377	Sterimol/B1: 2.66605	Sterimol/B2: 3.13681	Sterimol/B3: 4.9958
Sterimol/B4: 5.44739	Sterimol/L: 15.7733

Surface and Volume Properties
Accessible surface: 517.573	Positive charged surface: 360.676	Negative charged surface: 156.897	Volume: 262.75
Hydrophobic surface: 466.489	Hydrophilic surface: 51.084

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs00428760
ASINEX-ZINC04999743