MMsINC Database Search


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MMsINC code: MMs01988224

Type: Neutral
Formula: C₂₄H₂₂FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NCc1nc2c(n1Cc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C24H22FN3O/c1-16-7-8-17(2)19(13-16)15-28-22-6-4-3-5-21(22)27-23(28)14-26-24(29)18-9-11-20(25)12-10-18/h3-13H,14-15H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3769 kcal/mol

Physical Properties
Molecular Weight: 387.458 g/mol	logS: -6.45516	SlogP: 5.30334	Reactive groups: 0

Topological Properties
Globularity: 0.11178	Sterimol/B1: 2.15712	Sterimol/B2: 3.3482	Sterimol/B3: 4.59718
Sterimol/B4: 11.21	Sterimol/L: 15.7343

Surface and Volume Properties
Accessible surface: 647.143	Positive charged surface: 349.879	Negative charged surface: 297.263	Volume: 377.625
Hydrophobic surface: 574.105	Hydrophilic surface: 73.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.