MMsINC Database Search


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MMsINC code: MMs00108067

Type: Ionized
Formula: C₂₀H₂₄FN₂O+

SMILES:

Fc1ccccc1C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)CC

InChI:

InChI=1/C20H23FN2O/c1-2-16-7-9-17(10-8-16)15-22-11-13-23(14-12-22)20(24)18-5-3-4-6-19(18)21/h3-10H,2,11-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1487 kcal/mol

Physical Properties
Molecular Weight: 327.423 g/mol	logS: -4.49938	SlogP: 2.19537	Reactive groups: 0

Topological Properties
Globularity: 0.0501654	Sterimol/B1: 3.60483	Sterimol/B2: 3.68464	Sterimol/B3: 3.69713
Sterimol/B4: 4.45602	Sterimol/L: 19.7021

Surface and Volume Properties
Accessible surface: 599.829	Positive charged surface: 404.363	Negative charged surface: 195.466	Volume: 336.5
Hydrophobic surface: 526.821	Hydrophilic surface: 73.008

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

search links for this molecule:

Parent related molecule:

MMs00108066
ASINEX-ZINC00283517