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MMsINC code: MMs01670699

Type: Ionized
Formula: C₁₉H₂₁ClFN₂O₂+

SMILES:

Clc1ccc(cc1)C(=O)NCC([NH+]1CCOCC1)c1ccc(F)cc1

InChI:

InChI=1/C19H20ClFN2O2/c20-16-5-1-15(2-6-16)19(24)22-13-18(23-9-11-25-12-10-23)14-3-7-17(21)8-4-14/h1-8,18H,9-13H2,(H,22,24)/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4937 kcal/mol

Physical Properties
Molecular Weight: 363.84 g/mol	logS: -4.49316	SlogP: 1.9608	Reactive groups: 0

Topological Properties
Globularity: 0.113016	Sterimol/B1: 2.79814	Sterimol/B2: 4.20111	Sterimol/B3: 5.22445
Sterimol/B4: 6.20745	Sterimol/L: 17.0253

Surface and Volume Properties
Accessible surface: 594.453	Positive charged surface: 364.353	Negative charged surface: 230.1	Volume: 340.5
Hydrophobic surface: 531.206	Hydrophilic surface: 63.247

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:

MMs01670698
ENAMINE-ZINC06549599