MMsINC Database Search


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MMsINC code: MMs01742531

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

OC(C[NH+]1CCN(CC1)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H23N3O/c24-20(18-14-21-19-9-5-4-8-17(18)19)15-22-10-12-23(13-11-22)16-6-2-1-3-7-16/h1-9,14,20-21,24H,10-13,15H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.686 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -3.18989	SlogP: 1.7019	Reactive groups: 0

Topological Properties
Globularity: 0.0388785	Sterimol/B1: 2.73298	Sterimol/B2: 3.9804	Sterimol/B3: 4.16084
Sterimol/B4: 5.32511	Sterimol/L: 18.9019

Surface and Volume Properties
Accessible surface: 601.37	Positive charged surface: 407.676	Negative charged surface: 188.681	Volume: 334.5
Hydrophobic surface: 497.586	Hydrophilic surface: 103.784

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01742530
IBS-ZINC00506692