MMsINC Database Search


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

MMsINC code: MMs00100671

Type: Ionized
Formula: C₁₉H₂₅ClN₂O+2

SMILES:

Clc1ccccc1C[NH+]1CC[NH+](CC1)Cc1cc(OC)ccc1

InChI:

InChI=1/C19H23ClN2O/c1-23-18-7-4-5-16(13-18)14-21-9-11-22(12-10-21)15-17-6-2-3-8-19(17)20/h2-8,13H,9-12,14-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.395 kcal/mol

Physical Properties
Molecular Weight: 332.875 g/mol	logS: -3.80685	SlogP: 1.365	Reactive groups: 0

Topological Properties
Globularity: 0.0878281	Sterimol/B1: 2.38585	Sterimol/B2: 3.86815	Sterimol/B3: 4.30359
Sterimol/B4: 8.19943	Sterimol/L: 16.0284

Surface and Volume Properties
Accessible surface: 599.975	Positive charged surface: 423.303	Negative charged surface: 176.673	Volume: 338.375
Hydrophobic surface: 553.367	Hydrophilic surface: 46.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00100670
ASINEX-ZINC00255833