MMsINC Database Search


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MMsINC code: MMs01695112

Type: Ionized
Formula: C₂₁H₂₃ClN₃O+

SMILES:

Clc1cc2n(CCO)c(nc2cc1)C[NH+]1CCC(=CC1)c1ccccc1

InChI:

InChI=1/C21H22ClN3O/c22-18-6-7-19-20(14-18)25(12-13-26)21(23-19)15-24-10-8-17(9-11-24)16-4-2-1-3-5-16/h1-8,14,26H,9-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.739 kcal/mol

Physical Properties
Molecular Weight: 368.888 g/mol	logS: -4.22329	SlogP: 3.087	Reactive groups: 0

Topological Properties
Globularity: 0.0810891	Sterimol/B1: 3.2704	Sterimol/B2: 4.83786	Sterimol/B3: 5.14261
Sterimol/B4: 6.54597	Sterimol/L: 18.5737

Surface and Volume Properties
Accessible surface: 648.393	Positive charged surface: 390.232	Negative charged surface: 258.161	Volume: 362
Hydrophobic surface: 547.822	Hydrophilic surface: 100.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01695111
ENAMINE-ZINC06657907