MMsINC Database Search


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MMsINC code: MMs00658785

Type: Neutral
Formula: C₂₃H₁₈FN₃O

SMILES:

Fc1ccccc1CNC(=O)c1cc(nc2c1cc(cc2)C)-c1ccncc1

InChI:

InChI=1/C23H18FN3O/c1-15-6-7-21-18(12-15)19(13-22(27-21)16-8-10-25-11-9-16)23(28)26-14-17-4-2-3-5-20(17)24/h2-13H,14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0711 kcal/mol

Physical Properties
Molecular Weight: 371.415 g/mol	logS: -5.79339	SlogP: 4.94072	Reactive groups: 0

Topological Properties
Globularity: 0.0439183	Sterimol/B1: 2.08285	Sterimol/B2: 3.60988	Sterimol/B3: 3.75995
Sterimol/B4: 11.7631	Sterimol/L: 16.2746

Surface and Volume Properties
Accessible surface: 648.927	Positive charged surface: 377.097	Negative charged surface: 260.927	Volume: 353.5
Hydrophobic surface: 579.096	Hydrophilic surface: 69.831

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.