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MMsINC code: MMs00306079

Type: Tautomer
Formula: C₂₂H₂₃FN₂O₃

SMILES:

Fc1ccccc1C1N(CCN(C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C

InChI:

InChI=1/C22H23FN2O3/c1-14-8-10-15(11-9-14)20(26)18-19(16-6-4-5-7-17(16)23)25(13-12-24(2)3)22(28)21(18)27/h4-11,18-19H,12-13H2,1-3H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9647 kcal/mol

Physical Properties
Molecular Weight: 382.435 g/mol	logS: -4.42773	SlogP: 2.74272	Reactive groups: 0

Topological Properties
Globularity: 0.122149	Sterimol/B1: 2.91561	Sterimol/B2: 3.05563	Sterimol/B3: 6.334
Sterimol/B4: 6.90034	Sterimol/L: 17.2463

Surface and Volume Properties
Accessible surface: 615.394	Positive charged surface: 404.415	Negative charged surface: 210.979	Volume: 364.25
Hydrophobic surface: 516.424	Hydrophilic surface: 98.97

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00306077
ASINEX-ZINC04125920