MMsINC Database Search


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MMsINC code: MMs02724242

Type: Neutral
Formula: C₂₃H₁₆FN₃O

SMILES:

Fc1ccc(N2C(Nc3c(cccc3)C2=O)c2c3ncccc3ccc2)cc1

InChI:

InChI=1/C23H16FN3O/c24-16-10-12-17(13-11-16)27-22(26-20-9-2-1-7-18(20)23(27)28)19-8-3-5-15-6-4-14-25-21(15)19/h1-14,22,26H/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.347 kcal/mol

Physical Properties
Molecular Weight: 369.399 g/mol	logS: -5.72633	SlogP: 5.2405	Reactive groups: 0

Topological Properties
Globularity: 0.219149	Sterimol/B1: 2.26421	Sterimol/B2: 2.92847	Sterimol/B3: 5.26477
Sterimol/B4: 9.06919	Sterimol/L: 14.7534

Surface and Volume Properties
Accessible surface: 571.828	Positive charged surface: 314.21	Negative charged surface: 253.317	Volume: 341.25
Hydrophobic surface: 523.882	Hydrophilic surface: 47.946

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.