MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00320203

Type: Ionized
Formula: C₂₀H₂₀FN₆O+

SMILES:

Fc1ccc(cc1)Cn1nnnc1C[NH+](Cc1cccnc1)Cc1occc1

InChI:

InChI=1/C20H19FN6O/c21-18-7-5-16(6-8-18)13-27-20(23-24-25-27)15-26(14-19-4-2-10-28-19)12-17-3-1-9-22-11-17/h1-11H,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7851 kcal/mol

Physical Properties
Molecular Weight: 379.419 g/mol	logS: -3.00046	SlogP: 2.6994	Reactive groups: 0

Topological Properties
Globularity: 0.154307	Sterimol/B1: 3.61391	Sterimol/B2: 4.56217	Sterimol/B3: 4.90333
Sterimol/B4: 6.18675	Sterimol/L: 15.0826

Surface and Volume Properties
Accessible surface: 593.343	Positive charged surface: 358.17	Negative charged surface: 201.599	Volume: 360.75
Hydrophobic surface: 525.641	Hydrophilic surface: 67.702

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:

MMs00320202
ASINEX-ZINC04230793