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MMsINC code: MMs01172008

Type: Ionized
Formula: C₂₀H₂₃FN₃O+

SMILES:

Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C([NH2+]CCC)CC)cc1

InChI:

InChI=1/C20H22FN3O/c1-3-13-22-17(4-2)19-23-18-8-6-5-7-16(18)20(25)24(19)15-11-9-14(21)10-12-15/h5-12,17,22H,3-4,13H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8717 kcal/mol

Physical Properties
Molecular Weight: 340.422 g/mol	logS: -5.00481	SlogP: 3.2681	Reactive groups: 0

Topological Properties
Globularity: 0.429024	Sterimol/B1: 2.1949	Sterimol/B2: 2.54821	Sterimol/B3: 7.94334
Sterimol/B4: 9.62311	Sterimol/L: 13.5407

Surface and Volume Properties
Accessible surface: 603.95	Positive charged surface: 375.048	Negative charged surface: 228.902	Volume: 342.5
Hydrophobic surface: 517.108	Hydrophilic surface: 86.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01172007
COMGENEX-ZINC04976719