MMsINC Database Search


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MMsINC code: MMs01126574

Type: Neutral
Formula: C₂₁H₁₈F₄N₂O₂

SMILES:

Fc1ccc(cc1)CN(Cc1oc(cc1)C)C(=O)Nc1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C21H18F4N2O2/c1-14-2-11-19(29-14)13-27(12-15-3-7-17(22)8-4-15)20(28)26-18-9-5-16(6-10-18)21(23,24)25/h2-11H,12-13H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4762 kcal/mol

Physical Properties
Molecular Weight: 406.379 g/mol	logS: -6.27449	SlogP: 6.82452	Reactive groups: 0

Topological Properties
Globularity: 0.103799	Sterimol/B1: 2.24012	Sterimol/B2: 2.92528	Sterimol/B3: 4.66842
Sterimol/B4: 12.3509	Sterimol/L: 14.9837

Surface and Volume Properties
Accessible surface: 652.4	Positive charged surface: 303.454	Negative charged surface: 348.946	Volume: 353.75
Hydrophobic surface: 512.149	Hydrophilic surface: 140.251

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.