MMsINC Database Search


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MMsINC code: MMs02611730

Type: Neutral
Formula: C₂₁H₂₄FN₅O₂

SMILES:

Fc1ccc(cc1)Cn1c2c(nc(nc2N2CCOCC2)N2CCOCC2)cc1

InChI:

InChI=1/C21H24FN5O2/c22-17-3-1-16(2-4-17)15-27-6-5-18-19(27)20(25-7-11-28-12-8-25)24-21(23-18)26-9-13-29-14-10-26/h1-6H,7-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.891 kcal/mol

Physical Properties
Molecular Weight: 397.454 g/mol	logS: -3.85411	SlogP: 2.5583	Reactive groups: 0

Topological Properties
Globularity: 0.180598	Sterimol/B1: 3.80185	Sterimol/B2: 4.60531	Sterimol/B3: 4.78613
Sterimol/B4: 7.74317	Sterimol/L: 15.1438

Surface and Volume Properties
Accessible surface: 611.902	Positive charged surface: 452.186	Negative charged surface: 159.716	Volume: 371.125
Hydrophobic surface: 516	Hydrophilic surface: 95.902

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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: no related molecules available.