MMsINC Database Search


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MMsINC code: MMs01069286

Type: Neutral
Formula: C₂₁H₂₆F₂N₄O

SMILES:

Fc1cc(F)ccc1-n1ncc(C(=O)N2CCCCCC2)c1C1CCNCC1

InChI:

InChI=1/C21H26F2N4O/c22-16-5-6-19(18(23)13-16)27-20(15-7-9-24-10-8-15)17(14-25-27)21(28)26-11-3-1-2-4-12-26/h5-6,13-15,24H,1-4,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=262.673 kcal/mol

Physical Properties
Molecular Weight: 388.462 g/mol	logS: -3.50664	SlogP: 3.6337	Reactive groups: 0

Topological Properties
Globularity: 0.128709	Sterimol/B1: 3.62642	Sterimol/B2: 4.59977	Sterimol/B3: 5.1251
Sterimol/B4: 5.1786	Sterimol/L: 15.2662

Surface and Volume Properties
Accessible surface: 582.395	Positive charged surface: 395.48	Negative charged surface: 186.915	Volume: 356.5
Hydrophobic surface: 530.154	Hydrophilic surface: 52.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.