MMsINC Database Search


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MMsINC code: MMs02253924

Type: Ionized
Formula: C₂₁H₂₂NO+

SMILES:

OC(C[NH+]1CCc2c(C1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H21NO/c23-21(19-10-9-16-5-1-3-7-18(16)13-19)15-22-12-11-17-6-2-4-8-20(17)14-22/h1-10,13,21,23H,11-12,14-15H2/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5955 kcal/mol

Physical Properties
Molecular Weight: 304.413 g/mol	logS: -4.85905	SlogP: 2.87627	Reactive groups: 0

Topological Properties
Globularity: 0.034127	Sterimol/B1: 3.33342	Sterimol/B2: 4.01036	Sterimol/B3: 4.13054
Sterimol/B4: 4.36856	Sterimol/L: 18.815

Surface and Volume Properties
Accessible surface: 577.625	Positive charged surface: 362.154	Negative charged surface: 205.779	Volume: 321.375
Hydrophobic surface: 528.104	Hydrophilic surface: 49.521

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

MMs02253923
NCID-ZINC01600852