MMsINC Database Search


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MMsINC code: MMs01126573

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)CN(Cc1oc(cc1)C)C(=O)Nc1ccccc1C

InChI:

InChI=1/C21H21FN2O2/c1-15-5-3-4-6-20(15)23-21(25)24(14-19-12-7-16(2)26-19)13-17-8-10-18(22)11-9-17/h3-12H,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2606 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -5.37841	SlogP: 5.80264	Reactive groups: 0

Topological Properties
Globularity: 0.17171	Sterimol/B1: 2.15106	Sterimol/B2: 4.05041	Sterimol/B3: 6.5724
Sterimol/B4: 8.74603	Sterimol/L: 13.9726

Surface and Volume Properties
Accessible surface: 625.177	Positive charged surface: 348.763	Negative charged surface: 276.414	Volume: 343.25
Hydrophobic surface: 593.613	Hydrophilic surface: 31.564

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.