MMsINC Database Search


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MMsINC code: MMs00093482

Type: Ionized
Formula: C₂₁H₂₂FN₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1c2c(ccc1O)cccc2

InChI:

InChI=1/C21H21FN2O/c22-19-7-3-4-8-20(19)24-13-11-23(12-14-24)15-18-17-6-2-1-5-16(17)9-10-21(18)25/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)=108.055 kcal/mol

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

Topological Properties
Globularity: 0.0724117	Sterimol/B1: 2.27617	Sterimol/B2: 2.98575	Sterimol/B3: 4.75381
Sterimol/B4: 7.37478	Sterimol/L: 16.9099

Surface and Volume Properties
Accessible surface: 586.424	Positive charged surface: 375.234	Negative charged surface: 201.703	Volume: 336.75
Hydrophobic surface: 524.777	Hydrophilic surface: 61.647

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:

MMs00093481
ASINEX-ZINC00214289