MMsINC Database Search


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MMsINC code: MMs01779081

Type: Tautomer
Formula: C₂₀H₂₉ClN₃+

SMILES:

Clc1ccc(cc1)CN(CC[N+](CCCC)(C)C)c1ncccc1

InChI:

InChI=1/C20H29ClN3/c1-4-5-15-24(2,3)16-14-23(20-8-6-7-13-22-20)17-18-9-11-19(21)12-10-18/h6-13H,4-5,14-17H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.54 kcal/mol

Physical Properties
Molecular Weight: 346.926 g/mol	logS: -3.67931	SlogP: 4.8845	Reactive groups: 0

Topological Properties
Globularity: 0.0666304	Sterimol/B1: 3.53323	Sterimol/B2: 3.64699	Sterimol/B3: 5.42576
Sterimol/B4: 7.00083	Sterimol/L: 17.8043

Surface and Volume Properties
Accessible surface: 629.145	Positive charged surface: 422.782	Negative charged surface: 206.363	Volume: 364.75
Hydrophobic surface: 554.435	Hydrophilic surface: 74.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01779080
IBS-ZINC01863662