MMsINC Database Search


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MMsINC code: MMs00471298

Type: Ionized
Formula: C₂₀H₂₃ClNO+

SMILES:

Clc1ccccc1C(O)(C1C2CC[NH+](C1)CC2)c1ccccc1

InChI:

InChI=1/C20H22ClNO/c21-19-9-5-4-8-17(19)20(23,16-6-2-1-3-7-16)18-14-22-12-10-15(18)11-13-22/h1-9,15,18,23H,10-14H2/p+1/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2488 kcal/mol

Physical Properties
Molecular Weight: 328.863 g/mol	logS: -4.38547	SlogP: 2.8121	Reactive groups: 0

Topological Properties
Globularity: 0.242923	Sterimol/B1: 3.13954	Sterimol/B2: 3.77878	Sterimol/B3: 5.07633
Sterimol/B4: 8.57183	Sterimol/L: 12.6052

Surface and Volume Properties
Accessible surface: 531.778	Positive charged surface: 351.188	Negative charged surface: 180.59	Volume: 326.25
Hydrophobic surface: 470.204	Hydrophilic surface: 61.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00471297
AURORAFEINCHEMIE-ZINC04826522