MMsINC Database Search


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

MMsINC code: MMs03955357

Type: Ionized
Formula: C₂₀H₂₂ClN₄+

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H21ClN4/c21-18-8-6-16(7-9-18)20-17(14-22-23-20)15-24-10-12-25(13-11-24)19-4-2-1-3-5-19/h1-9,14H,10-13,15H2,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4207 kcal/mol

Physical Properties
Molecular Weight: 353.877 g/mol	logS: -4.66804	SlogP: 2.9016	Reactive groups: 0

Topological Properties
Globularity: 0.125387	Sterimol/B1: 3.61256	Sterimol/B2: 4.42814	Sterimol/B3: 5.93352
Sterimol/B4: 6.68834	Sterimol/L: 15.3795

Surface and Volume Properties
Accessible surface: 601.855	Positive charged surface: 375.406	Negative charged surface: 226.45	Volume: 349
Hydrophobic surface: 517.743	Hydrophilic surface: 84.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03955356
VITASM-ZINC04677075