MMsINC Database Search


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MMsINC code: MMs00921843

Type: Neutral
Formula: C₁₈H₁₆F₂N₂O

SMILES:

Fc1ccccc1C1N2C(CCC2)C(=O)N1c1ccc(F)cc1

InChI:

InChI=1/C18H16F2N2O/c19-12-7-9-13(10-8-12)22-17(14-4-1-2-5-15(14)20)21-11-3-6-16(21)18(22)23/h1-2,4-5,7-10,16-17H,3,6,11H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0175 kcal/mol

Physical Properties
Molecular Weight: 314.335 g/mol	logS: -4.31868	SlogP: 3.5701	Reactive groups: 0

Topological Properties
Globularity: 0.189264	Sterimol/B1: 2.4796	Sterimol/B2: 3.84919	Sterimol/B3: 5.29644
Sterimol/B4: 7.36701	Sterimol/L: 12.7962

Surface and Volume Properties
Accessible surface: 496.141	Positive charged surface: 282.519	Negative charged surface: 213.622	Volume: 281.25
Hydrophobic surface: 459.621	Hydrophilic surface: 36.52

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

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.