MMsINC Database Search


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MMsINC code: MMs00455791

Type: Neutral
Formula: C₁₉H₁₉ClF₂N₂O₂

SMILES:

Clc1cc(NC(=O)C(NC(=O)c2c(F)cccc2F)C(C)C)ccc1C

InChI:

InChI=1/C19H19ClF2N2O2/c1-10(2)17(19(26)23-12-8-7-11(3)13(20)9-12)24-18(25)16-14(21)5-4-6-15(16)22/h4-10,17H,1-3H3,(H,23,26)(H,24,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1642 kcal/mol

Physical Properties
Molecular Weight: 380.822 g/mol	logS: -5.74291	SlogP: 4.31972	Reactive groups: 0

Topological Properties
Globularity: 0.0881165	Sterimol/B1: 3.1146	Sterimol/B2: 4.23255	Sterimol/B3: 4.31386
Sterimol/B4: 7.69802	Sterimol/L: 17.3925

Surface and Volume Properties
Accessible surface: 613.348	Positive charged surface: 298.215	Negative charged surface: 315.133	Volume: 340.25
Hydrophobic surface: 517.173	Hydrophilic surface: 96.175

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.