MMsINC Database Search


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MMsINC code: MMs00681199

Type: Ionized
Formula: C₂₃H₃₂FN₃+2

SMILES:

Fc1ccccc1CN1CC[NH+](CC1)C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C23H30FN3/c24-23-9-5-4-8-21(23)19-26-14-16-27(17-15-26)22-10-12-25(13-11-22)18-20-6-2-1-3-7-20/h1-9,22H,10-19H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4717 kcal/mol

Physical Properties
Molecular Weight: 369.528 g/mol	logS: -3.76743	SlogP: 1.3065	Reactive groups: 0

Topological Properties
Globularity: 0.0803763	Sterimol/B1: 2.4458	Sterimol/B2: 3.293	Sterimol/B3: 4.32322
Sterimol/B4: 7.36055	Sterimol/L: 17.838

Surface and Volume Properties
Accessible surface: 667.544	Positive charged surface: 483.47	Negative charged surface: 184.073	Volume: 391.75
Hydrophobic surface: 628.317	Hydrophilic surface: 39.227

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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:

MMs00681197
CHEMBRIDGE-ZINC01178316