MMsINC Database Search


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

MMsINC code: MMs02643938

Type: Ionized
Formula: C₁₂H₁₇Cl₂N₂+

SMILES:

Clc1c(cccc1Cl)C[NH+]1CCN(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6863 kcal/mol

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

Topological Properties
Globularity: 0.150937	Sterimol/B1: 2.44081	Sterimol/B2: 3.60213	Sterimol/B3: 4.88967
Sterimol/B4: 4.91305	Sterimol/L: 13.5704

Surface and Volume Properties
Accessible surface: 463.774	Positive charged surface: 303.464	Negative charged surface: 160.31	Volume: 246.125
Hydrophobic surface: 443.927	Hydrophilic surface: 19.847

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:

MMs02643937
PUBCHEM-ZINC00238509