MMsINC Database Search


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MMsINC code: MMs01939074

Type: Ionized
Formula: C₂₁H₂₃FNO₂+

SMILES:

Fc1ccccc1COc1ccc2c(cccc2)c1C[NH2+]CC(O)C

InChI:

InChI=1/C21H22FNO2/c1-15(24)12-23-13-19-18-8-4-2-6-16(18)10-11-21(19)25-14-17-7-3-5-9-20(17)22/h2-11,15,23-24H,12-14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8114 kcal/mol

Physical Properties
Molecular Weight: 340.418 g/mol	logS: -5.2168	SlogP: 3.5349	Reactive groups: 0

Topological Properties
Globularity: 0.0920685	Sterimol/B1: 2.50843	Sterimol/B2: 3.34263	Sterimol/B3: 4.55924
Sterimol/B4: 7.9648	Sterimol/L: 16.2272

Surface and Volume Properties
Accessible surface: 577.24	Positive charged surface: 371.932	Negative charged surface: 195.641	Volume: 341.375
Hydrophobic surface: 514.096	Hydrophilic surface: 63.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01939073
IBS-ZINC05323451