MMsINC Database Search


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MMsINC code: MMs00277100

Type: Ionized
Formula: C₂₀H₂₇FN₂O₂+2

SMILES:

Fc1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1ccc(OC)cc1OC

InChI:

InChI=1/C20H25FN2O2/c1-24-19-8-5-17(20(13-19)25-2)15-23-11-9-22(10-12-23)14-16-3-6-18(21)7-4-16/h3-8,13H,9-12,14-15H2,1-2H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.078 kcal/mol

Physical Properties
Molecular Weight: 346.446 g/mol	logS: -3.41792	SlogP: 0.8593	Reactive groups: 0

Topological Properties
Globularity: 0.113591	Sterimol/B1: 2.39834	Sterimol/B2: 4.26669	Sterimol/B3: 5.47498
Sterimol/B4: 6.22659	Sterimol/L: 17.8708

Surface and Volume Properties
Accessible surface: 634.09	Positive charged surface: 487.573	Negative charged surface: 146.516	Volume: 354.5
Hydrophobic surface: 584.59	Hydrophilic surface: 49.5

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00277099
ASINEX-ZINC02735983