MMsINC Database Search


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MMsINC code: MMs00332365

Type: Ionized
Formula: C₂₃H₂₅FN₅O+

SMILES:

Fc1ccc(N(Cc2ccccc2)C(=O)C[NH+]2CCN(CC2)c2ncccn2)cc1

InChI:

InChI=1/C23H24FN5O/c24-20-7-9-21(10-8-20)29(17-19-5-2-1-3-6-19)22(30)18-27-13-15-28(16-14-27)23-25-11-4-12-26-23/h1-12H,13-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.853 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -4.79255	SlogP: 1.8204	Reactive groups: 0

Topological Properties
Globularity: 0.0798047	Sterimol/B1: 2.64558	Sterimol/B2: 3.76467	Sterimol/B3: 4.89325
Sterimol/B4: 9.54125	Sterimol/L: 18.5824

Surface and Volume Properties
Accessible surface: 693.91	Positive charged surface: 494.033	Negative charged surface: 199.876	Volume: 399.75
Hydrophobic surface: 615.991	Hydrophilic surface: 77.919

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00332364
ASINEX-ZINC04388767