MMsINC Database Search


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

MMsINC code: MMs00290073

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂

SMILES:

Clc1cc(ccc1Cl)C(N1CCNCC1)C

InChI:

InChI=1/C12H16Cl2N2/c1-9(16-6-4-15-5-7-16)10-2-3-11(13)12(14)8-10/h2-3,8-9,15H,4-7H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5493 kcal/mol

Physical Properties
Molecular Weight: 259.18 g/mol	logS: -2.9679	SlogP: 3.0551	Reactive groups: 0

Topological Properties
Globularity: 0.167432	Sterimol/B1: 2.14373	Sterimol/B2: 3.18092	Sterimol/B3: 4.62715
Sterimol/B4: 6.7197	Sterimol/L: 13.231

Surface and Volume Properties
Accessible surface: 456.818	Positive charged surface: 274.157	Negative charged surface: 182.66	Volume: 240.25
Hydrophobic surface: 406.596	Hydrophilic surface: 50.222

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

MMs00290075
ASINEX-ZINC03724948