MMsINC Database Search


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

MMsINC code: MMs00403448

Type: Ionized
Formula: C₂₂H₂₆FN₆O+

SMILES:

Fc1ccccc1C(=O)NC1CC[NH+](CC1)Cc1nnnn1Cc1ccc(cc1)C

InChI:

InChI=1/C22H25FN6O/c1-16-6-8-17(9-7-16)14-29-21(25-26-27-29)15-28-12-10-18(11-13-28)24-22(30)19-4-2-3-5-20(19)23/h2-9,18H,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)=47.5612 kcal/mol

Physical Properties
Molecular Weight: 409.489 g/mol	logS: -3.938	SlogP: 1.67902	Reactive groups: 0

Topological Properties
Globularity: 0.0639352	Sterimol/B1: 2.11494	Sterimol/B2: 3.91755	Sterimol/B3: 4.19027
Sterimol/B4: 8.63528	Sterimol/L: 19.9663

Surface and Volume Properties
Accessible surface: 696.668	Positive charged surface: 422.094	Negative charged surface: 240.803	Volume: 393.75
Hydrophobic surface: 600.87	Hydrophilic surface: 95.798

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:

MMs00403447
ASINEX-ZINC04910304