MMsINC Database Search


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MMsINC code: MMs01133202

Type: Neutral
Formula: C₂₃H₁₉FN₄O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NCc1cccnc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H19FN4O/c1-16-8-10-18(11-9-16)28-22(23(29)26-15-17-5-4-12-25-14-17)13-21(27-28)19-6-2-3-7-20(19)24/h2-14H,15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1305 kcal/mol

Physical Properties
Molecular Weight: 386.43 g/mol	logS: -5.51168	SlogP: 4.57822	Reactive groups: 0

Topological Properties
Globularity: 0.0513667	Sterimol/B1: 2.35301	Sterimol/B2: 3.28472	Sterimol/B3: 3.9473
Sterimol/B4: 13.5394	Sterimol/L: 16.4725

Surface and Volume Properties
Accessible surface: 675.819	Positive charged surface: 406.322	Negative charged surface: 269.497	Volume: 368.125
Hydrophobic surface: 605.854	Hydrophilic surface: 69.965

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.