MMsINC Database Search


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

MMsINC code: MMs03364783

Type: Neutral
Formula: C₂₁H₂₅ClN₃O+

SMILES:

Clc1cc(C(Nc2[n+](c3c([nH]2)cccc3)CCCCCC)=C)c(O)cc1

InChI:

InChI=1/C21H24ClN3O/c1-3-4-5-8-13-25-19-10-7-6-9-18(19)24-21(25)23-15(2)17-14-16(22)11-12-20(17)26/h6-7,9-12,14H,2-5,8,13H2,1H3,(H2,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6629 kcal/mol

Physical Properties
Molecular Weight: 370.904 g/mol	logS: -6.84906	SlogP: 5.7439	Reactive groups: 1

Topological Properties
Globularity: 0.0896015	Sterimol/B1: 2.81435	Sterimol/B2: 3.15449	Sterimol/B3: 4.41842
Sterimol/B4: 11.5424	Sterimol/L: 16.0356

Surface and Volume Properties
Accessible surface: 668.392	Positive charged surface: 409.113	Negative charged surface: 259.279	Volume: 367
Hydrophobic surface: 541.282	Hydrophilic surface: 127.11

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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: no related molecules available.