MMsINC Database Search


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MMsINC code: MMs01146894

Type: Neutral
Formula: C₂₁H₂₆F₂N₂O

SMILES:

Fc1cc(ccc1F)Cn1c2c(CCCC2)c(C)c1C(=O)NC(CC)C

InChI:

InChI=1/C21H26F2N2O/c1-4-13(2)24-21(26)20-14(3)16-7-5-6-8-19(16)25(20)12-15-9-10-17(22)18(23)11-15/h9-11,13H,4-8,12H2,1-3H3,(H,24,26)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9539 kcal/mol

Physical Properties
Molecular Weight: 360.448 g/mol	logS: -4.48449	SlogP: 4.79646	Reactive groups: 0

Topological Properties
Globularity: 0.129531	Sterimol/B1: 3.44889	Sterimol/B2: 3.60193	Sterimol/B3: 4.04025
Sterimol/B4: 9.06964	Sterimol/L: 14.0011

Surface and Volume Properties
Accessible surface: 593.124	Positive charged surface: 381.581	Negative charged surface: 211.544	Volume: 354.125
Hydrophobic surface: 515.618	Hydrophilic surface: 77.506

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.