MMsINC Database Search


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MMsINC code: MMs01939076

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8152 kcal/mol

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

Topological Properties
Globularity: 0.0802026	Sterimol/B1: 2.07664	Sterimol/B2: 2.88288	Sterimol/B3: 4.00899
Sterimol/B4: 11.2464	Sterimol/L: 15.8663

Surface and Volume Properties
Accessible surface: 618.207	Positive charged surface: 380.868	Negative charged surface: 227.828	Volume: 344.25
Hydrophobic surface: 535.239	Hydrophilic surface: 82.968

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:

MMs01939075
IBS-ZINC05323452