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MMsINC code: MMs00290070

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.403 kcal/mol

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

Topological Properties
Globularity: 0.160605	Sterimol/B1: 2.16783	Sterimol/B2: 3.6459	Sterimol/B3: 4.06273
Sterimol/B4: 6.64518	Sterimol/L: 13.2476

Surface and Volume Properties
Accessible surface: 459.629	Positive charged surface: 274.661	Negative charged surface: 184.968	Volume: 239.75
Hydrophobic surface: 408.462	Hydrophilic surface: 51.167

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

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Ions/Tautomers related molecules

MMs00290072
ASINEX-ZINC03724947