MMsINC Database Search


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MMsINC code: MMs00378095

Type: Neutral
Formula: C₂₀H₂₂F₂N₆

SMILES:

Fc1ccc(cc1)C(N1CCN(CC1)C)c1nnnn1Cc1ccc(F)cc1

InChI:

InChI=1/C20H22F2N6/c1-26-10-12-27(13-11-26)19(16-4-8-18(22)9-5-16)20-23-24-25-28(20)14-15-2-6-17(21)7-3-15/h2-9,19H,10-14H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.528 kcal/mol

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

Topological Properties
Globularity: 0.182068	Sterimol/B1: 2.22547	Sterimol/B2: 3.65575	Sterimol/B3: 5.15204
Sterimol/B4: 10.6547	Sterimol/L: 13.9242

Surface and Volume Properties
Accessible surface: 604.477	Positive charged surface: 358.698	Negative charged surface: 212.091	Volume: 356.625
Hydrophobic surface: 561.43	Hydrophilic surface: 43.047

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

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Ions/Tautomers related molecules

MMs00378097
ASINEX-ZINC04847850