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MMsINC code: MMs00863125

Type: Ionized
Formula: C₂₁H₂₀FN₂O₂-

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H21FN2O2/c1-23(2)17-7-9-18(10-8-17)24-19(12-14-21(25)26)11-13-20(24)15-3-5-16(22)6-4-15/h3-11,13H,12,14H2,1-2H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3048 kcal/mol

Physical Properties
Molecular Weight: 351.401 g/mol	logS: -4.4897	SlogP: 3.03187	Reactive groups: 0

Topological Properties
Globularity: 0.162596	Sterimol/B1: 2.7504	Sterimol/B2: 4.69928	Sterimol/B3: 5.41825
Sterimol/B4: 9.01392	Sterimol/L: 13.5812

Surface and Volume Properties
Accessible surface: 604.854	Positive charged surface: 380.024	Negative charged surface: 224.83	Volume: 344.5
Hydrophobic surface: 506.183	Hydrophilic surface: 98.671

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00863124
CHEMDIV-ZINC01134563