MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01938271

Type: Ionized
Formula: C₂₀H₂₁FNO₂+

SMILES:

Fc1ccccc1COc1ccc2c(cccc2)c1C[NH2+]CCO

InChI:

InChI=1/C20H20FNO2/c21-19-8-4-2-6-16(19)14-24-20-10-9-15-5-1-3-7-17(15)18(20)13-22-11-12-23/h1-10,22-23H,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7384 kcal/mol

Physical Properties
Molecular Weight: 326.391 g/mol	logS: -4.88959	SlogP: 3.1464	Reactive groups: 0

Topological Properties
Globularity: 0.0956448	Sterimol/B1: 3.71235	Sterimol/B2: 4.1696	Sterimol/B3: 4.46598
Sterimol/B4: 5.61487	Sterimol/L: 16.3407

Surface and Volume Properties
Accessible surface: 566.339	Positive charged surface: 366.466	Negative charged surface: 189.345	Volume: 324.125
Hydrophobic surface: 517.302	Hydrophilic surface: 49.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01938270
IBS-ZINC05321535