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MMsINC code: MMs00391363

Type: Ionized
Formula: C₂₁H₂₆FN₆O+

SMILES:

Fc1ccc(cc1)Cn1nnnc1C([NH+]1CCN(CC1)C)c1ccccc1OC

InChI:

InChI=1/C21H25FN6O/c1-26-11-13-27(14-12-26)20(18-5-3-4-6-19(18)29-2)21-23-24-25-28(21)15-16-7-9-17(22)10-8-16/h3-10,20H,11-15H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5929 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -2.83624	SlogP: 1.1507	Reactive groups: 0

Topological Properties
Globularity: 0.201628	Sterimol/B1: 4.24958	Sterimol/B2: 4.69825	Sterimol/B3: 5.45282
Sterimol/B4: 5.97653	Sterimol/L: 15.46

Surface and Volume Properties
Accessible surface: 607.898	Positive charged surface: 435.773	Negative charged surface: 139.004	Volume: 385.375
Hydrophobic surface: 558.066	Hydrophilic surface: 49.832

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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:

MMs00391362
ASINEX-ZINC04873737