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MMsINC code: MMs02046020

Type: Neutral
Formula: C₁₈H₂₁FN₆O

SMILES:

Fc1ccc(-n2ncc3c2ncnc3NCCCN2CCOCC2)cc1

InChI:

InChI=1/C18H21FN6O/c19-14-2-4-15(5-3-14)25-18-16(12-23-25)17(21-13-22-18)20-6-1-7-24-8-10-26-11-9-24/h2-5,12-13H,1,6-11H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8448 kcal/mol

Physical Properties
Molecular Weight: 356.405 g/mol	logS: -3.84667	SlogP: 2.0888	Reactive groups: 0

Topological Properties
Globularity: 0.0156959	Sterimol/B1: 2.56136	Sterimol/B2: 2.9559	Sterimol/B3: 3.34811
Sterimol/B4: 6.32408	Sterimol/L: 21.2673

Surface and Volume Properties
Accessible surface: 634.389	Positive charged surface: 474.642	Negative charged surface: 154.371	Volume: 335.75
Hydrophobic surface: 533.599	Hydrophilic surface: 100.79

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs02046021
IFLAB-ZINC04354492