MMsINC Database Search


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

MMsINC code: MMs03448353

Type: Neutral
Formula: C₂₀H₂₅ClN₃O+

SMILES:

Clc1cc(CNc2[n+](c3c([nH]2)cccc3)CCCCCC)c(O)cc1

InChI:

InChI=1/C20H24ClN3O/c1-2-3-4-7-12-24-18-9-6-5-8-17(18)23-20(24)22-14-15-13-16(21)10-11-19(15)25/h5-6,8-11,13H,2-4,7,12,14H2,1H3,(H2,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5239 kcal/mol

Physical Properties
Molecular Weight: 358.893 g/mol	logS: -6.28728	SlogP: 5.5396	Reactive groups: 0

Topological Properties
Globularity: 0.1043	Sterimol/B1: 2.30902	Sterimol/B2: 3.46385	Sterimol/B3: 5.20371
Sterimol/B4: 12.288	Sterimol/L: 15.3084

Surface and Volume Properties
Accessible surface: 660.939	Positive charged surface: 419.712	Negative charged surface: 241.227	Volume: 355.375
Hydrophobic surface: 542.798	Hydrophilic surface: 118.141

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.