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MMsINC code: MMs02644180

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂

SMILES:

Clc1cc(Cl)ccc1CN1CCN(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2828 kcal/mol

Physical Properties
Molecular Weight: 259.18 g/mol	logS: -2.77164	SlogP: 3.0072	Reactive groups: 0

Topological Properties
Globularity: 0.14255	Sterimol/B1: 2.71809	Sterimol/B2: 3.56725	Sterimol/B3: 4.08424
Sterimol/B4: 5.09243	Sterimol/L: 14.3028

Surface and Volume Properties
Accessible surface: 460.38	Positive charged surface: 294.025	Negative charged surface: 166.355	Volume: 243
Hydrophobic surface: 451.724	Hydrophilic surface: 8.656

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

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Ions/Tautomers related molecules

MMs02644181
PUBCHEM-ZINC00239371