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MMsINC code: MMs01939034

Type: Ionized
Formula: C₂₁H₂₃FNO₂+

SMILES:

Fc1ccc(cc1)COc1ccc2c(cccc2)c1C[NH2+]CC(O)C

InChI:

InChI=1/C21H22FNO2/c1-15(24)12-23-13-20-19-5-3-2-4-17(19)8-11-21(20)25-14-16-6-9-18(22)10-7-16/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)=64.228 kcal/mol

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

Topological Properties
Globularity: 0.0809501	Sterimol/B1: 2.53837	Sterimol/B2: 2.95513	Sterimol/B3: 4.5018
Sterimol/B4: 7.93572	Sterimol/L: 16.4974

Surface and Volume Properties
Accessible surface: 585.877	Positive charged surface: 369.144	Negative charged surface: 206.764	Volume: 341.75
Hydrophobic surface: 523.336	Hydrophilic surface: 62.541

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:

MMs01939033
IBS-ZINC05323343