MMsINC Database Search


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

MMsINC code: MMs02336388

Type: Neutral
Formula: C₁₆H₂₆Cl₄N₂+2

SMILES:

Clc1ccc(cc1)C([NH2+]CCC[N+](CC)(CC)C)C(Cl)(Cl)Cl

InChI:

InChI=1/C16H25Cl4N2/c1-4-22(3,5-2)12-6-11-21-15(16(18,19)20)13-7-9-14(17)10-8-13/h7-10,15,21H,4-6,11-12H2,1-3H3/q+1/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5803 kcal/mol

Physical Properties
Molecular Weight: 388.21 g/mol	logS: -4.86674	SlogP: 4.7066	Reactive groups: 0

Topological Properties
Globularity: 0.11564	Sterimol/B1: 2.68593	Sterimol/B2: 4.76559	Sterimol/B3: 5.51088
Sterimol/B4: 7.65447	Sterimol/L: 15.2932

Surface and Volume Properties
Accessible surface: 635.793	Positive charged surface: 330.637	Negative charged surface: 305.156	Volume: 363.5
Hydrophobic surface: 406.531	Hydrophilic surface: 229.262

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02336389
NCID-ZINC01708590