MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00378096

Type: Tautomer
Formula: C₂₀H₂₄F₂N₆+2

SMILES:

Fc1ccc(cc1)C([NH+]1CC[NH+](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/p+2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.373 kcal/mol

Physical Properties
Molecular Weight: 386.45 g/mol	logS: -3.05645	SlogP: -0.1359	Reactive groups: 0

Topological Properties
Globularity: 0.297287	Sterimol/B1: 4.21258	Sterimol/B2: 5.1777	Sterimol/B3: 6.13794
Sterimol/B4: 8.23536	Sterimol/L: 12.9315

Surface and Volume Properties
Accessible surface: 610.015	Positive charged surface: 380.755	Negative charged surface: 195.998	Volume: 368.125
Hydrophobic surface: 514.272	Hydrophilic surface: 95.743

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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:

MMs00378095
ASINEX-ZINC04847850