MMsINC Database Search


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MMsINC code: MMs02633435

Type: Neutral
Formula: C₁₈H₁₄F₂N₂O

SMILES:

Fc1ccc(cc1)C(=O)N1CCc2[nH]c3c(cc(F)cc3)c2C1

InChI:

InChI=1/C18H14F2N2O/c19-12-3-1-11(2-4-12)18(23)22-8-7-17-15(10-22)14-9-13(20)5-6-16(14)21-17/h1-6,9,21H,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7399 kcal/mol

Physical Properties
Molecular Weight: 312.319 g/mol	logS: -4.40957	SlogP: 3.91097	Reactive groups: 0

Topological Properties
Globularity: 0.107983	Sterimol/B1: 2.57554	Sterimol/B2: 4.66122	Sterimol/B3: 5.06856
Sterimol/B4: 5.61347	Sterimol/L: 13.1652

Surface and Volume Properties
Accessible surface: 520.203	Positive charged surface: 279.755	Negative charged surface: 234.836	Volume: 280.625
Hydrophobic surface: 456.508	Hydrophilic surface: 63.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.