MMsINC Database Search


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MMsINC code: MMs00402238

Type: Ionized
Formula: C₂₂H₂₆FN₆O+

SMILES:

Fc1ccc(NC(=O)Cn2nc(nn2)-c2ccc(cc2)C[NH+]2CCC(CC2)C)cc1

InChI:

InChI=1/C22H25FN6O/c1-16-10-12-28(13-11-16)14-17-2-4-18(5-3-17)22-25-27-29(26-22)15-21(30)24-20-8-6-19(23)7-9-20/h2-9,16H,10-15H2,1H3,(H,24,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5917 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -5.32297	SlogP: 2.4655	Reactive groups: 0

Topological Properties
Globularity: 0.0297132	Sterimol/B1: 2.33453	Sterimol/B2: 3.17831	Sterimol/B3: 4.64946
Sterimol/B4: 6.00106	Sterimol/L: 23.9197

Surface and Volume Properties
Accessible surface: 725.175	Positive charged surface: 457.688	Negative charged surface: 267.488	Volume: 397.375
Hydrophobic surface: 579.921	Hydrophilic surface: 145.254

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

search links for this molecule:

Parent related molecule:

MMs00402237
ASINEX-ZINC04907613