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MMsINC code: MMs02614520

Type: Ionized
Formula: C₂₂H₂₅FN₅O+

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCC[NH+]2CCOCC2)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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5056 kcal/mol

Physical Properties
Molecular Weight: 394.474 g/mol	logS: -4.84869	SlogP: 2.0618	Reactive groups: 0

Topological Properties
Globularity: 0.0243035	Sterimol/B1: 2.47219	Sterimol/B2: 2.71273	Sterimol/B3: 3.71043
Sterimol/B4: 12.2132	Sterimol/L: 18.4993

Surface and Volume Properties
Accessible surface: 717.784	Positive charged surface: 510.385	Negative charged surface: 202.642	Volume: 385.625
Hydrophobic surface: 606.943	Hydrophilic surface: 110.841

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs02614519
PEAKDALE-ZINC01738852