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MMsINC code: MMs01070174

Type: Ionized
Formula: C₂₁H₂₅FN₅O+

SMILES:

Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCC[NH+]2CCCC2)C)C)ccc1

InChI:

InChI=1/C21H24FN5O/c1-14-12-18(21(28)23-8-11-26-9-3-4-10-26)19-15(2)25-27(20(19)24-14)17-7-5-6-16(22)13-17/h5-7,12-13H,3-4,8-11H2,1-2H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2307 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -4.85816	SlogP: 1.58494	Reactive groups: 0

Topological Properties
Globularity: 0.0248877	Sterimol/B1: 2.01374	Sterimol/B2: 3.1156	Sterimol/B3: 3.90802
Sterimol/B4: 9.08938	Sterimol/L: 20.1571

Surface and Volume Properties
Accessible surface: 675.565	Positive charged surface: 461.363	Negative charged surface: 208.357	Volume: 373.75
Hydrophobic surface: 608.456	Hydrophilic surface: 67.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01070173
CHEMDIV-ZINC07003650