MMsINC Database Search


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MMsINC code: MMs01067949

Type: Neutral
Formula: C₂₃H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)Nc2cc(ccc2)C(=O)C)c(C)c(c1)C(=O)C

InChI:

InChI=1/C23H21FN2O3/c1-14-21(16(3)28)12-22(17-7-9-19(24)10-8-17)26(14)13-23(29)25-20-6-4-5-18(11-20)15(2)27/h4-12H,13H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.078 kcal/mol

Physical Properties
Molecular Weight: 392.43 g/mol	logS: -5.34663	SlogP: 4.91292	Reactive groups: 0

Topological Properties
Globularity: 0.140812	Sterimol/B1: 2.41084	Sterimol/B2: 3.13606	Sterimol/B3: 6.39784
Sterimol/B4: 9.95712	Sterimol/L: 15.578

Surface and Volume Properties
Accessible surface: 652.483	Positive charged surface: 343.772	Negative charged surface: 308.711	Volume: 371.25
Hydrophobic surface: 540.416	Hydrophilic surface: 112.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.