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MMsINC code: MMs02614519

Type: Neutral
Formula: C₂₂H₂₄FN₅O

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCCN2CCOCC2)c1)-c1ncccc1

InChI:

InChI=1/C22H24FN5O/c23-18-7-5-17(6-8-18)20-16-21(25-10-3-11-28-12-14-29-15-13-28)27-22(26-20)19-4-1-2-9-24-19/h1-2,4-9,16H,3,10-15H2,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8528 kcal/mol

Physical Properties
Molecular Weight: 393.466 g/mol	logS: -4.87308	SlogP: 3.4789	Reactive groups: 0

Topological Properties
Globularity: 0.0173154	Sterimol/B1: 2.52834	Sterimol/B2: 2.87565	Sterimol/B3: 3.39546
Sterimol/B4: 12.4847	Sterimol/L: 18.8567

Surface and Volume Properties
Accessible surface: 700.06	Positive charged surface: 487.041	Negative charged surface: 207.484	Volume: 380.125
Hydrophobic surface: 611.891	Hydrophilic surface: 88.169

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

MMs02614520
PEAKDALE-ZINC01738852