MMsINC Database Search


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MMsINC code: MMs01861187

Type: Neutral
Formula: C₂₁H₁₈F₂N₂O

SMILES:

Fc1cc2c(nc(cc2C(=O)N2c3c(cc(F)cc3)CCC2C)C)cc1

InChI:

InChI=1/C21H18F2N2O/c1-12-9-18(17-11-16(23)5-7-19(17)24-12)21(26)25-13(2)3-4-14-10-15(22)6-8-20(14)25/h5-11,13H,3-4H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.016 kcal/mol

Physical Properties
Molecular Weight: 352.384 g/mol	logS: -5.45362	SlogP: 4.80289	Reactive groups: 0

Topological Properties
Globularity: 0.227452	Sterimol/B1: 2.53732	Sterimol/B2: 2.82494	Sterimol/B3: 6.18504
Sterimol/B4: 7.75565	Sterimol/L: 13.1728

Surface and Volume Properties
Accessible surface: 546.465	Positive charged surface: 308.33	Negative charged surface: 235.791	Volume: 321.25
Hydrophobic surface: 500.683	Hydrophilic surface: 45.782

Pharmacophoric Properties
Hydrogen bond donors: 0	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.