MMsINC Database Search


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

MMsINC code: MMs00391372

Type: Ionized
Formula: C₂₁H₂₅F₂N₆+

SMILES:

Fc1ccccc1C(N1CC[NH+](CC1)CC)c1nnnn1Cc1ccc(F)cc1

InChI:

InChI=1/C21H24F2N6/c1-2-27-11-13-28(14-12-27)20(18-5-3-4-6-19(18)23)21-24-25-26-29(21)15-16-7-9-17(22)10-8-16/h3-10,20H,2,11-15H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3584 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -3.40805	SlogP: 1.6713	Reactive groups: 0

Topological Properties
Globularity: 0.123026	Sterimol/B1: 3.24059	Sterimol/B2: 4.77367	Sterimol/B3: 5.1162
Sterimol/B4: 5.62965	Sterimol/L: 17.1372

Surface and Volume Properties
Accessible surface: 611.558	Positive charged surface: 398.294	Negative charged surface: 180.868	Volume: 382.25
Hydrophobic surface: 531.498	Hydrophilic surface: 80.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00391370
ASINEX-ZINC04873749