MMsINC Database Search


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MMsINC code: MMs00767867

Type: Neutral
Formula: C₂₅H₂₄FN₄+

SMILES:

Fc1ccccc1-c1nc(N2CC[NH+](CC2)Cc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C25H23FN4/c26-22-12-6-4-10-20(22)24-27-23-13-7-5-11-21(23)25(28-24)30-16-14-29(15-17-30)18-19-8-2-1-3-9-19/h1-13H,14-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.006 kcal/mol

Physical Properties
Molecular Weight: 399.493 g/mol	logS: -7.14397	SlogP: 3.6074	Reactive groups: 0

Topological Properties
Globularity: 0.0591911	Sterimol/B1: 3.53823	Sterimol/B2: 4.37082	Sterimol/B3: 4.44444
Sterimol/B4: 9.1204	Sterimol/L: 17.5697

Surface and Volume Properties
Accessible surface: 684.542	Positive charged surface: 427.233	Negative charged surface: 248.521	Volume: 398.125
Hydrophobic surface: 630.1	Hydrophilic surface: 54.442

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs00767868
CHEMBRIDGE-ZINC04310897