MMsINC Database Search


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MMsINC code: MMs02113495

Type: Neutral
Formula: C₂₁H₁₈F₂N₂O₂

SMILES:

Fc1cc(ccc1F)CN1C=C(C=CC1=O)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C21H18F2N2O2/c1-13-3-6-17(9-14(13)2)24-21(27)16-5-8-20(26)25(12-16)11-15-4-7-18(22)19(23)10-15/h3-10,12H,11H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1244 kcal/mol

Physical Properties
Molecular Weight: 368.383 g/mol	logS: -5.89607	SlogP: 4.26904	Reactive groups: 0

Topological Properties
Globularity: 0.0391124	Sterimol/B1: 3.36211	Sterimol/B2: 3.93722	Sterimol/B3: 4.50291
Sterimol/B4: 6.09543	Sterimol/L: 17.8392

Surface and Volume Properties
Accessible surface: 618.752	Positive charged surface: 323.822	Negative charged surface: 294.93	Volume: 336.5
Hydrophobic surface: 540.58	Hydrophilic surface: 78.172

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.