MMsINC Database Search


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MMsINC code: MMs02209095

Type: Neutral
Formula: C₂₁H₂₆F₂N₂O

SMILES:

FC(F)Oc1ccc(cc1)-c1ncc(cn1)C1CCC(CC1)CCCC

InChI:

InChI=1/C21H26F2N2O/c1-2-3-4-15-5-7-16(8-6-15)18-13-24-20(25-14-18)17-9-11-19(12-10-17)26-21(22)23/h9-16,21H,2-8H2,1H3/t15-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5796 kcal/mol

Physical Properties
Molecular Weight: 360.448 g/mol	logS: -7.80306	SlogP: 6.6289	Reactive groups: 0

Topological Properties
Globularity: 0.031625	Sterimol/B1: 2.5394	Sterimol/B2: 2.64978	Sterimol/B3: 4.57352
Sterimol/B4: 5.31143	Sterimol/L: 22.7956

Surface and Volume Properties
Accessible surface: 645.226	Positive charged surface: 446.211	Negative charged surface: 193.601	Volume: 355.75
Hydrophobic surface: 512.799	Hydrophilic surface: 132.427

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.