MMsINC Database Search


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MMsINC code: MMs01379111

Type: Neutral
Formula: C₁₆H₁₅ClF₂N₂O

SMILES:

Clc1cc(ccc1)CN(CC(=O)Nc1c(F)cccc1F)C

InChI:

InChI=1/C16H15ClF2N2O/c1-21(9-11-4-2-5-12(17)8-11)10-15(22)20-16-13(18)6-3-7-14(16)19/h2-8H,9-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.036 kcal/mol

Physical Properties
Molecular Weight: 324.758 g/mol	logS: -4.57701	SlogP: 3.9551	Reactive groups: 0

Topological Properties
Globularity: 0.0808946	Sterimol/B1: 2.43351	Sterimol/B2: 3.36341	Sterimol/B3: 4.09811
Sterimol/B4: 5.72744	Sterimol/L: 16.6023

Surface and Volume Properties
Accessible surface: 558.101	Positive charged surface: 294.116	Negative charged surface: 263.985	Volume: 285.125
Hydrophobic surface: 513.209	Hydrophilic surface: 44.892

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01379112
ENAMINE-ZINC03334827