MMsINC Database Search


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MMsINC code: MMs02643271

Type: Ionized
Formula: C₁₇H₁₈ClF₂N₂+

SMILES:

Clc1ccccc1N1CC[NH+](CC1)Cc1ccc(F)cc1F

InChI:

InChI=1/C17H17ClF2N2/c18-15-3-1-2-4-17(15)22-9-7-21(8-10-22)12-13-5-6-14(19)11-16(13)20/h1-6,11H,7-10,12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7563 kcal/mol

Physical Properties
Molecular Weight: 323.794 g/mol	logS: -4.42678	SlogP: 2.7897	Reactive groups: 0

Topological Properties
Globularity: 0.0875191	Sterimol/B1: 2.99843	Sterimol/B2: 3.19864	Sterimol/B3: 4.33773
Sterimol/B4: 5.27634	Sterimol/L: 16.7444

Surface and Volume Properties
Accessible surface: 536.493	Positive charged surface: 313.344	Negative charged surface: 223.149	Volume: 300
Hydrophobic surface: 509.561	Hydrophilic surface: 26.932

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

search links for this molecule:

Parent related molecule:

MMs02643270
PUBCHEM-ZINC00236212