MMsINC Database Search


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MMsINC code: MMs02119039

Type: Ionized
Formula: C₂₀H₂₅F₂N₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1ccc(OCCCF)cc1

InChI:

InChI=1/C20H24F2N2O/c21-10-3-15-25-18-8-6-17(7-9-18)16-23-11-13-24(14-12-23)20-5-2-1-4-19(20)22/h1-2,4-9H,3,10-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.185 kcal/mol

Physical Properties
Molecular Weight: 347.429 g/mol	logS: -3.97335	SlogP: 2.7356	Reactive groups: 1

Topological Properties
Globularity: 0.0513927	Sterimol/B1: 2.7601	Sterimol/B2: 4.38928	Sterimol/B3: 4.43681
Sterimol/B4: 5.05504	Sterimol/L: 21.1518

Surface and Volume Properties
Accessible surface: 632.534	Positive charged surface: 445.692	Negative charged surface: 186.842	Volume: 344.375
Hydrophobic surface: 558.955	Hydrophilic surface: 73.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02119038
KEYORGANICS-ZINC04050797