MMsINC Database Search


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MMsINC code: MMs00617232

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₂

SMILES:

Clc1ccccc1CN1CCN(CC1)Cc1cc(Cl)ccc1

InChI:

InChI=1/C18H20Cl2N2/c19-17-6-3-4-15(12-17)13-21-8-10-22(11-9-21)14-16-5-1-2-7-18(16)20/h1-7,12H,8-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1287 kcal/mol

Physical Properties
Molecular Weight: 335.278 g/mol	logS: -4.53954	SlogP: 4.844	Reactive groups: 0

Topological Properties
Globularity: 0.0995915	Sterimol/B1: 2.55443	Sterimol/B2: 3.53922	Sterimol/B3: 4.2375
Sterimol/B4: 6.8313	Sterimol/L: 16.0037

Surface and Volume Properties
Accessible surface: 572.55	Positive charged surface: 326.409	Negative charged surface: 246.141	Volume: 321.375
Hydrophobic surface: 558.642	Hydrophilic surface: 13.908

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

MMs00617233
CHEMBRIDGE-ZINC00445065