MMsINC Database Search


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

MMsINC code: MMs02643526

Type: Ionized
Formula: C₁₂H₁₇Cl₂N₂+

SMILES:

Clc1cc(ccc1Cl)C[NH+]1CCN(CC1)C

InChI:

InChI=1/C12H16Cl2N2/c1-15-4-6-16(7-5-15)9-10-2-3-11(13)12(14)8-10/h2-3,8H,4-7,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6474 kcal/mol

Physical Properties
Molecular Weight: 260.188 g/mol	logS: -2.74725	SlogP: 1.5901	Reactive groups: 0

Topological Properties
Globularity: 0.129332	Sterimol/B1: 3.23301	Sterimol/B2: 3.37714	Sterimol/B3: 4.09415
Sterimol/B4: 4.85667	Sterimol/L: 14.694

Surface and Volume Properties
Accessible surface: 475.138	Positive charged surface: 304.089	Negative charged surface: 171.049	Volume: 248
Hydrophobic surface: 452.874	Hydrophilic surface: 22.264

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02643525
PUBCHEM-ZINC00237244