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MMsINC code: MMs01011742

Type: Ionized
Formula: C₂₂H₂₃FN₃O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)CC\N=C/1\C(C(=O)C\1=O)c1ccccc1

InChI:

InChI=1/C22H22FN3O2/c23-17-8-4-5-9-18(17)26-14-12-25(13-15-26)11-10-24-20-19(21(27)22(20)28)16-6-2-1-3-7-16/h1-9,19H,10-15H2/p+1/b24-20-/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.171 kcal/mol

Physical Properties
Molecular Weight: 380.443 g/mol	logS: -4.5712	SlogP: 0.9072	Reactive groups: 0

Topological Properties
Globularity: 0.053752	Sterimol/B1: 2.84598	Sterimol/B2: 3.66691	Sterimol/B3: 4.84961
Sterimol/B4: 5.47325	Sterimol/L: 20.6449

Surface and Volume Properties
Accessible surface: 657.327	Positive charged surface: 397.74	Negative charged surface: 238.602	Volume: 368.875
Hydrophobic surface: 534.104	Hydrophilic surface: 123.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01011739
CHEMDIV-ZINC06749172