MMsINC Database Search


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MMsINC code: MMs02308015

Type: Ionized
Formula: C₂₂H₂₂NO+

SMILES:

O=C(C[NH+](Cc1ccccc1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H21NO/c24-22(21-14-8-3-9-15-21)18-23(16-19-10-4-1-5-11-19)17-20-12-6-2-7-13-20/h1-15H,16-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0558 kcal/mol

Physical Properties
Molecular Weight: 316.424 g/mol	logS: -5.09909	SlogP: 3.6874	Reactive groups: 0

Topological Properties
Globularity: 0.187276	Sterimol/B1: 2.31297	Sterimol/B2: 3.41859	Sterimol/B3: 4.61933
Sterimol/B4: 8.62313	Sterimol/L: 15.9367

Surface and Volume Properties
Accessible surface: 607.85	Positive charged surface: 352.699	Negative charged surface: 255.152	Volume: 340.625
Hydrophobic surface: 582.055	Hydrophilic surface: 25.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02308014
NCID-ZINC01671906