MMsINC Database Search


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MMsINC code: MMs00783223

Type: Neutral
Formula: C₁₉H₁₉ClF₂N₂O

SMILES:

Clc1cc(F)c(F)cc1C(=O)N1CCN(CC1)CCc1ccccc1

InChI:

InChI=1/C19H19ClF2N2O/c20-16-13-18(22)17(21)12-15(16)19(25)24-10-8-23(9-11-24)7-6-14-4-2-1-3-5-14/h1-5,12-13H,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6009 kcal/mol

Physical Properties
Molecular Weight: 364.823 g/mol	logS: -4.62537	SlogP: 3.61867	Reactive groups: 0

Topological Properties
Globularity: 0.0727327	Sterimol/B1: 3.4204	Sterimol/B2: 4.46644	Sterimol/B3: 4.53495
Sterimol/B4: 5.90115	Sterimol/L: 17.3529

Surface and Volume Properties
Accessible surface: 599.426	Positive charged surface: 330.548	Negative charged surface: 268.878	Volume: 327.625
Hydrophobic surface: 573.28	Hydrophilic surface: 26.146

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

MMs00783224
CHEMBRIDGE-ZINC04749390