MMsINC Database Search


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MMsINC code: MMs01370107

Type: Neutral
Formula: C₁₉H₁₈F₂N₂O₃

SMILES:

FC(F)Oc1ccccc1\C=N\OCC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C19H18F2N2O3/c20-19(21)26-17-10-4-2-7-15(17)12-22-25-13-18(24)23-11-5-8-14-6-1-3-9-16(14)23/h1-4,6-7,9-10,12,19H,5,8,11,13H2/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.57 kcal/mol

Physical Properties
Molecular Weight: 360.36 g/mol	logS: -4.02887	SlogP: 4.03777	Reactive groups: 0

Topological Properties
Globularity: 0.0128283	Sterimol/B1: 2.78277	Sterimol/B2: 3.35569	Sterimol/B3: 3.37901
Sterimol/B4: 6.3947	Sterimol/L: 18.5499

Surface and Volume Properties
Accessible surface: 609.568	Positive charged surface: 371.31	Negative charged surface: 238.257	Volume: 323.375
Hydrophobic surface: 474.046	Hydrophilic surface: 135.522

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.