MMsINC Database Search


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MMsINC code: MMs02301781

Type: Ionized
Formula: C₂₂H₂₆NO₂+

SMILES:

OCC[NH+](C(Cc1ccccc1)c1c2c(ccc1)cccc2)CCO

InChI:

InChI=1/C22H25NO2/c24-15-13-23(14-16-25)22(17-18-7-2-1-3-8-18)21-12-6-10-19-9-4-5-11-20(19)21/h1-12,22,24-25H,13-17H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9147 kcal/mol

Physical Properties
Molecular Weight: 336.455 g/mol	logS: -4.53411	SlogP: 2.08857	Reactive groups: 0

Topological Properties
Globularity: 0.265401	Sterimol/B1: 2.58165	Sterimol/B2: 3.71206	Sterimol/B3: 5.27861
Sterimol/B4: 8.25198	Sterimol/L: 14.1236

Surface and Volume Properties
Accessible surface: 576.516	Positive charged surface: 386.565	Negative charged surface: 184.543	Volume: 357.625
Hydrophobic surface: 501.663	Hydrophilic surface: 74.853

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02301780
NCID-ZINC01665645