MMsINC Database Search


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

MMsINC code: MMs00480322

Type: Neutral
Formula: C₁₂H₁₈Cl₂N₂+2

SMILES:

Clc1cc(Cl)ccc1C1[NH2+]CCCC[NH2+]C1

InChI:

InChI=1/C12H16Cl2N2/c13-9-3-4-10(11(14)7-9)12-8-15-5-1-2-6-16-12/h3-4,7,12,15-16H,1-2,5-6,8H2/p+2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8929 kcal/mol

Physical Properties
Molecular Weight: 261.196 g/mol	logS: -2.8645	SlogP: 1.0506	Reactive groups: 0

Topological Properties
Globularity: 0.177516	Sterimol/B1: 2.46847	Sterimol/B2: 2.67418	Sterimol/B3: 5.04802
Sterimol/B4: 5.24828	Sterimol/L: 13.5062

Surface and Volume Properties
Accessible surface: 458.375	Positive charged surface: 278.612	Negative charged surface: 179.763	Volume: 248
Hydrophobic surface: 389.48	Hydrophilic surface: 68.895

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

MMs00480324
AURORAFEINCHEMIE-ZINC06732256