MMsINC Database Search


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MMsINC code: MMs01363940

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccc(cc1)Cn1c2c(nc1CNC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C22H18FN3O/c23-18-12-10-16(11-13-18)15-26-20-9-5-4-8-19(20)25-21(26)14-24-22(27)17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.176 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -5.50732	SlogP: 4.6865	Reactive groups: 0

Topological Properties
Globularity: 0.144288	Sterimol/B1: 2.77115	Sterimol/B2: 4.57438	Sterimol/B3: 5.64111
Sterimol/B4: 5.97177	Sterimol/L: 15.9517

Surface and Volume Properties
Accessible surface: 583.125	Positive charged surface: 308.824	Negative charged surface: 274.302	Volume: 344.625
Hydrophobic surface: 505.758	Hydrophilic surface: 77.367

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.