MMsINC Database Search


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MMsINC code: MMs01615391

Type: Neutral
Formula: C₂₂H₁₈F₂N₂O₂

SMILES:

FC(F)Oc1ccc(cc1)\C=C(/C(=O)NCc1cccnc1)\c1ccccc1

InChI:

InChI=1/C22H18F2N2O2/c23-22(24)28-19-10-8-16(9-11-19)13-20(18-6-2-1-3-7-18)21(27)26-15-17-5-4-12-25-14-17/h1-14,22H,15H2,(H,26,27)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4081 kcal/mol

Physical Properties
Molecular Weight: 380.394 g/mol	logS: -4.45833	SlogP: 5.2263	Reactive groups: 0

Topological Properties
Globularity: 0.0729212	Sterimol/B1: 2.52681	Sterimol/B2: 3.3632	Sterimol/B3: 4.61088
Sterimol/B4: 7.57737	Sterimol/L: 17.7947

Surface and Volume Properties
Accessible surface: 625.032	Positive charged surface: 379.667	Negative charged surface: 245.366	Volume: 352.625
Hydrophobic surface: 483.635	Hydrophilic surface: 141.397

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.