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MMsINC code: MMs00391380

Type: Tautomer
Formula: C₂₀H₂₂F₂N₆

SMILES:

Fc1ccccc1C(N1CCN(CC1)C)c1nnnn1Cc1ccc(F)cc1

InChI:

InChI=1/C20H22F2N6/c1-26-10-12-27(13-11-26)19(17-4-2-3-5-18(17)22)20-23-24-25-28(20)14-15-6-8-16(21)9-7-15/h2-9,19H,10-14H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.459 kcal/mol

Physical Properties
Molecular Weight: 384.434 g/mol	logS: -3.10523	SlogP: 2.6983	Reactive groups: 0

Topological Properties
Globularity: 0.159903	Sterimol/B1: 2.20006	Sterimol/B2: 3.64209	Sterimol/B3: 5.09399
Sterimol/B4: 10.9434	Sterimol/L: 14.1849

Surface and Volume Properties
Accessible surface: 591.745	Positive charged surface: 354.636	Negative charged surface: 204.218	Volume: 353.625
Hydrophobic surface: 546.818	Hydrophilic surface: 44.927

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00391379
ASINEX-ZINC04873758