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MMsINC code: MMs00417312

Type: Tautomer
Formula: C₂₁H₂₃F₂N₅

SMILES:

Fc1ccccc1C(N1CCCCCC1)c1nnnn1Cc1ccc(F)cc1

InChI:

InChI=1/C21H23F2N5/c22-17-11-9-16(10-12-17)15-28-21(24-25-26-28)20(18-7-3-4-8-19(18)23)27-13-5-1-2-6-14-27/h3-4,7-12,20H,1-2,5-6,13-15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.526 kcal/mol

Physical Properties
Molecular Weight: 383.446 g/mol	logS: -4.01442	SlogP: 4.3269	Reactive groups: 0

Topological Properties
Globularity: 0.198305	Sterimol/B1: 4.04023	Sterimol/B2: 4.13118	Sterimol/B3: 4.88106
Sterimol/B4: 7.86474	Sterimol/L: 14.2448

Surface and Volume Properties
Accessible surface: 581.971	Positive charged surface: 319.234	Negative charged surface: 230.954	Volume: 355.25
Hydrophobic surface: 544.055	Hydrophilic surface: 37.916

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00417311
ASINEX-ZINC04968365