MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01752748

Type: Neutral
Formula: C₂₁H₂₂ClN₂+

SMILES:

Clc1ccc(cc1)-c1[nH+]c([nH]c1-c1ccccc1)C1CCCCC1

InChI:

InChI=1/C21H21ClN2/c22-18-13-11-16(12-14-18)20-19(15-7-3-1-4-8-15)23-21(24-20)17-9-5-2-6-10-17/h1,3-4,7-8,11-14,17H,2,5-6,9-10H2,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1371 kcal/mol

Physical Properties
Molecular Weight: 337.874 g/mol	logS: -7.32881	SlogP: 5.8639	Reactive groups: 0

Topological Properties
Globularity: 0.0973177	Sterimol/B1: 2.45303	Sterimol/B2: 3.23136	Sterimol/B3: 4.09268
Sterimol/B4: 9.71216	Sterimol/L: 16.1685

Surface and Volume Properties
Accessible surface: 613.46	Positive charged surface: 386.61	Negative charged surface: 226.85	Volume: 339
Hydrophobic surface: 574.997	Hydrophilic surface: 38.463

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs01752749
IBS-ZINC00546945