MMsINC Database Search


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MMsINC code: MMs01207203

Type: Neutral
Formula: C₂₂H₂₆F₂N₂O₃

SMILES:

Fc1cc(ccc1F)Cn1c(C(=O)N2CCC(CC2)C(OCC)=O)c(cc1C)C

InChI:

InChI=1/C22H26F2N2O3/c1-4-29-22(28)17-7-9-25(10-8-17)21(27)20-14(2)11-15(3)26(20)13-16-5-6-18(23)19(24)12-16/h5-6,11-12,17H,4,7-10,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5702 kcal/mol

Physical Properties
Molecular Weight: 404.457 g/mol	logS: -3.79113	SlogP: 4.11314	Reactive groups: 0

Topological Properties
Globularity: 0.22482	Sterimol/B1: 3.23383	Sterimol/B2: 4.93281	Sterimol/B3: 6.66074
Sterimol/B4: 6.8031	Sterimol/L: 16.1751

Surface and Volume Properties
Accessible surface: 660.579	Positive charged surface: 414.004	Negative charged surface: 246.575	Volume: 381.125
Hydrophobic surface: 583.208	Hydrophilic surface: 77.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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.