MMsINC Database Search


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MMsINC code: MMs00378057

Type: Ionized
Formula: C₂₀H₂₄FN₆+

SMILES:

Fc1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C20H23FN6/c1-25-11-13-26(14-12-25)19(17-5-3-2-4-6-17)20-22-23-24-27(20)15-16-7-9-18(21)10-8-16/h2-10,19H,11-15H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.025 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -2.78586	SlogP: 1.1421	Reactive groups: 0

Topological Properties
Globularity: 0.130516	Sterimol/B1: 3.74052	Sterimol/B2: 4.02655	Sterimol/B3: 5.13376
Sterimol/B4: 5.67716	Sterimol/L: 15.9893

Surface and Volume Properties
Accessible surface: 585.397	Positive charged surface: 407.499	Negative charged surface: 144.975	Volume: 363.5
Hydrophobic surface: 504.018	Hydrophilic surface: 81.379

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00378055
ASINEX-ZINC04847836