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MMsINC code: MMs01380428

Type: Ionized
Formula: C₂₀H₂₄FN₂O₂+

SMILES:

Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)c1cc(ccc1)C

InChI:

InChI=1/C20H23FN2O2/c1-15-3-2-4-17(13-15)20(24)22-14-19(23-9-11-25-12-10-23)16-5-7-18(21)8-6-16/h2-8,13,19H,9-12,14H2,1H3,(H,22,24)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3143 kcal/mol

Physical Properties
Molecular Weight: 343.422 g/mol	logS: -4.23279	SlogP: 1.61582	Reactive groups: 0

Topological Properties
Globularity: 0.0847453	Sterimol/B1: 2.9676	Sterimol/B2: 3.14566	Sterimol/B3: 4.45323
Sterimol/B4: 8.72445	Sterimol/L: 15.9113

Surface and Volume Properties
Accessible surface: 605.803	Positive charged surface: 412.33	Negative charged surface: 193.473	Volume: 343.5
Hydrophobic surface: 539.93	Hydrophilic surface: 65.873

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:

MMs01380427
ENAMINE-ZINC03336876