MMsINC Database Search


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

MMsINC code: MMs00403439

Type: Ionized
Formula: C₂₀H₂₈FN₆O+

SMILES:

Fc1cc(ccc1)C(=O)NC1CC[NH+](CC1)Cc1nnnn1C1CCCCC1

InChI:

InChI=1/C20H27FN6O/c21-16-6-4-5-15(13-16)20(28)22-17-9-11-26(12-10-17)14-19-23-24-25-27(19)18-7-2-1-3-8-18/h4-6,13,17-18H,1-3,7-12,14H2,(H,22,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9161 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -3.16732	SlogP: 1.6566	Reactive groups: 0

Topological Properties
Globularity: 0.0448697	Sterimol/B1: 2.95404	Sterimol/B2: 4.07505	Sterimol/B3: 4.15812
Sterimol/B4: 5.41013	Sterimol/L: 21.0816

Surface and Volume Properties
Accessible surface: 672.315	Positive charged surface: 442.04	Negative charged surface: 196.746	Volume: 375.5
Hydrophobic surface: 585.597	Hydrophilic surface: 86.718

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:

MMs00403438
ASINEX-ZINC04910289