MMsINC Database Search


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MMsINC code: MMs01149995

Type: Neutral
Formula: C₂₄H₁₉F₂N₃O

SMILES:

Fc1cc(F)ccc1-n1c(cc(C(=O)NCc2ncccc2)c1C)-c1ccccc1

InChI:

InChI=1/C24H19F2N3O/c1-16-20(24(30)28-15-19-9-5-6-12-27-19)14-23(17-7-3-2-4-8-17)29(16)22-11-10-18(25)13-21(22)26/h2-14H,15H2,1H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.445 kcal/mol

Physical Properties
Molecular Weight: 403.432 g/mol	logS: -5.65331	SlogP: 5.32232	Reactive groups: 0

Topological Properties
Globularity: 0.0548253	Sterimol/B1: 1.98804	Sterimol/B2: 3.69198	Sterimol/B3: 3.84561
Sterimol/B4: 9.85244	Sterimol/L: 18.1855

Surface and Volume Properties
Accessible surface: 670.727	Positive charged surface: 368.028	Negative charged surface: 302.7	Volume: 379.875
Hydrophobic surface: 610.331	Hydrophilic surface: 60.396

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.