MMsINC Database Search


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MMsINC code: MMs00391232

Type: Ionized
Formula: C₂₂H₂₈FN₆+

SMILES:

Fc1ccc(cc1)Cn1nnnc1C(N1CC[NH+](CC1)Cc1ccccc1)CC

InChI:

InChI=1/C22H27FN6/c1-2-21(22-24-25-26-29(22)17-19-8-10-20(23)11-9-19)28-14-12-27(13-15-28)16-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3035 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -3.31484	SlogP: 2.3406	Reactive groups: 0

Topological Properties
Globularity: 0.158642	Sterimol/B1: 2.56772	Sterimol/B2: 2.82063	Sterimol/B3: 6.90936
Sterimol/B4: 9.61434	Sterimol/L: 15.8762

Surface and Volume Properties
Accessible surface: 664.985	Positive charged surface: 406.707	Negative charged surface: 224.818	Volume: 399.625
Hydrophobic surface: 583.79	Hydrophilic surface: 81.195

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:

MMs00391230
ASINEX-ZINC04873477