MMsINC Database Search


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MMsINC code: MMs01129581

Type: Neutral
Formula: C₂₃H₂₀FN₃O

SMILES:

Fc1ccccc1NC(=O)CC(c1ccccc1C)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C23H20FN3O/c1-16-8-2-3-9-17(16)18(21-15-25-22-12-6-7-13-27(21)22)14-23(28)26-20-11-5-4-10-19(20)24/h2-13,15,18H,14H2,1H3,(H,26,28)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.49 kcal/mol

Physical Properties
Molecular Weight: 373.431 g/mol	logS: -5.09338	SlogP: 4.98882	Reactive groups: 0

Topological Properties
Globularity: 0.176346	Sterimol/B1: 2.26954	Sterimol/B2: 5.34355	Sterimol/B3: 6.39904
Sterimol/B4: 6.66912	Sterimol/L: 16.6549

Surface and Volume Properties
Accessible surface: 622.499	Positive charged surface: 351.784	Negative charged surface: 270.716	Volume: 358.625
Hydrophobic surface: 578.677	Hydrophilic surface: 43.822

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.