MMsINC Database Search


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MMsINC code: MMs02165705

Type: Neutral
Formula: C₁₈H₂₀Cl₂F₂N₂+2

SMILES:

Clc1cccc(F)c1C[NH+]1CC[NH+](CC1)Cc1c(F)cccc1Cl

InChI:

InChI=1/C18H18Cl2F2N2/c19-15-3-1-5-17(21)13(15)11-23-7-9-24(10-8-23)12-14-16(20)4-2-6-18(14)22/h1-6H,7-12H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5622 kcal/mol

Physical Properties
Molecular Weight: 373.274 g/mol	logS: -5.08072	SlogP: 2.288	Reactive groups: 0

Topological Properties
Globularity: 0.125376	Sterimol/B1: 2.19318	Sterimol/B2: 4.26562	Sterimol/B3: 5.66994
Sterimol/B4: 6.43026	Sterimol/L: 15.7548

Surface and Volume Properties
Accessible surface: 589.231	Positive charged surface: 317.957	Negative charged surface: 271.273	Volume: 332.5
Hydrophobic surface: 560.012	Hydrophilic surface: 29.219

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

MMs02165707
MAYBRIDGE-ZINC04322791