MMsINC Database Search


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MMsINC code: MMs00252634

Type: Ionized
Formula: C₂₃H₂₇FN₇+

SMILES:

Fc1cc2nc(n(c2cc1)C1CC[NH+](CC1)Cc1nnnn1CCc1ccccc1)C

InChI:

InChI=1/C23H26FN7/c1-17-25-21-15-19(24)7-8-22(21)31(17)20-10-12-29(13-11-20)16-23-26-27-28-30(23)14-9-18-5-3-2-4-6-18/h2-8,15,20H,9-14,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.986 kcal/mol

Physical Properties
Molecular Weight: 420.516 g/mol	logS: -3.68542	SlogP: 2.76129	Reactive groups: 0

Topological Properties
Globularity: 0.109284	Sterimol/B1: 2.57591	Sterimol/B2: 4.23846	Sterimol/B3: 5.58982
Sterimol/B4: 7.92796	Sterimol/L: 16.9544

Surface and Volume Properties
Accessible surface: 687.304	Positive charged surface: 395.795	Negative charged surface: 258.039	Volume: 409.375
Hydrophobic surface: 606.283	Hydrophilic surface: 81.021

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00252632
ASINEX-ZINC01380412