MMsINC Database Search


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MMsINC code: MMs01394280

Type: Ionized
Formula: C₂₁H₂₂FN₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1c2c(cccc2)c(O)cc1

InChI:

InChI=1/C21H21FN2O/c22-19-7-3-4-8-20(19)24-13-11-23(12-14-24)15-16-9-10-21(25)18-6-2-1-5-17(16)18/h1-10,25H,11-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.156 kcal/mol

Physical Properties
Molecular Weight: 337.418 g/mol	logS: -4.91344	SlogP: 2.856	Reactive groups: 0

Topological Properties
Globularity: 0.0737611	Sterimol/B1: 2.5548	Sterimol/B2: 2.94817	Sterimol/B3: 4.13882
Sterimol/B4: 7.61626	Sterimol/L: 16.9576

Surface and Volume Properties
Accessible surface: 585.725	Positive charged surface: 370.899	Negative charged surface: 206.243	Volume: 336.5
Hydrophobic surface: 517.775	Hydrophilic surface: 67.95

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01394279
ENAMINE-ZINC03358310