MMsINC Database Search


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MMsINC code: MMs01194638

Type: Neutral
Formula: C₁₉H₂₄F₂N₄O

SMILES:

Fc1cc(ccc1F)Cn1ccnc1CN(CC=C)C(=O)NC(C)(C)C

InChI:

InChI=1/C19H24F2N4O/c1-5-9-25(18(26)23-19(2,3)4)13-17-22-8-10-24(17)12-14-6-7-15(20)16(21)11-14/h5-8,10-11H,1,9,12-13H2,2-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5963 kcal/mol

Physical Properties
Molecular Weight: 362.424 g/mol	logS: -3.43201	SlogP: 4.2385	Reactive groups: 0

Topological Properties
Globularity: 0.102852	Sterimol/B1: 2.32664	Sterimol/B2: 5.34104	Sterimol/B3: 5.39453
Sterimol/B4: 6.43768	Sterimol/L: 16.6141

Surface and Volume Properties
Accessible surface: 614.975	Positive charged surface: 376.248	Negative charged surface: 238.727	Volume: 352
Hydrophobic surface: 461.958	Hydrophilic surface: 153.017

Pharmacophoric Properties
Hydrogen bond donors: 1	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.