MMsINC Database Search


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MMsINC code: MMs01606448

Type: Neutral
Formula: C₂₃H₁₈FN₃O

SMILES:

Fc1cc(ccc1)\C=C(/C(=O)NCc1ccccc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H18FN3O/c24-18-10-6-9-17(13-18)14-19(22-26-20-11-4-5-12-21(20)27-22)23(28)25-15-16-7-2-1-3-8-16/h1-14H,15H2,(H,25,28)(H,26,27)/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1743 kcal/mol

Physical Properties
Molecular Weight: 371.415 g/mol	logS: -6.12872	SlogP: 4.8254	Reactive groups: 0

Topological Properties
Globularity: 0.0930884	Sterimol/B1: 3.61198	Sterimol/B2: 3.95059	Sterimol/B3: 6.00058
Sterimol/B4: 6.01955	Sterimol/L: 16.4216

Surface and Volume Properties
Accessible surface: 639.177	Positive charged surface: 349.531	Negative charged surface: 289.646	Volume: 355
Hydrophobic surface: 567.508	Hydrophilic surface: 71.669

Pharmacophoric Properties
Hydrogen bond donors: 3	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.