MMsINC Database Search


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MMsINC code: MMs02643270

Type: Neutral
Formula: C₁₇H₁₇ClF₂N₂

SMILES:

Clc1ccccc1N1CCN(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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.268 kcal/mol

Physical Properties
Molecular Weight: 322.786 g/mol	logS: -4.45117	SlogP: 4.2068	Reactive groups: 0

Topological Properties
Globularity: 0.115738	Sterimol/B1: 2.38021	Sterimol/B2: 3.30696	Sterimol/B3: 4.43035
Sterimol/B4: 5.82087	Sterimol/L: 15.6779

Surface and Volume Properties
Accessible surface: 538.695	Positive charged surface: 301.688	Negative charged surface: 237.007	Volume: 292.125
Hydrophobic surface: 522.534	Hydrophilic surface: 16.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02643271
PUBCHEM-ZINC00236212