MMsINC Database Search


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MMsINC code: MMs00638214

Type: Neutral
Formula: C₂₀H₂₀F₂N₂O₂

SMILES:

Fc1cc(ccc1)C(=O)N1CC(N(CC1C)C(=O)c1cc(F)ccc1)C

InChI:

InChI=1/C20H20F2N2O2/c1-13-11-24(20(26)16-6-4-8-18(22)10-16)14(2)12-23(13)19(25)15-5-3-7-17(21)9-15/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.327 kcal/mol

Physical Properties
Molecular Weight: 358.388 g/mol	logS: -4.65272	SlogP: 3.34	Reactive groups: 0

Topological Properties
Globularity: 0.0969193	Sterimol/B1: 1.969	Sterimol/B2: 2.72895	Sterimol/B3: 5.07193
Sterimol/B4: 7.11737	Sterimol/L: 16.8451

Surface and Volume Properties
Accessible surface: 567.413	Positive charged surface: 308.281	Negative charged surface: 259.133	Volume: 327.125
Hydrophobic surface: 484.089	Hydrophilic surface: 83.324

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.