MMsINC Database Search


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MMsINC code: MMs03162978

Type: Neutral
Formula: C₂₃H₂₀FN₃O

SMILES:

Fc1cc(ccc1)C(CC(=O)Nc1ccc(cc1)C)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C23H20FN3O/c1-16-8-10-19(11-9-16)26-23(28)14-20(17-5-4-6-18(24)13-17)21-15-25-22-7-2-3-12-27(21)22/h2-13,15,20H,14H2,1H3,(H,26,28)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2039 kcal/mol

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

Topological Properties
Globularity: 0.125497	Sterimol/B1: 3.32547	Sterimol/B2: 3.58289	Sterimol/B3: 5.19686
Sterimol/B4: 6.6936	Sterimol/L: 18.444

Surface and Volume Properties
Accessible surface: 651.803	Positive charged surface: 370.534	Negative charged surface: 281.269	Volume: 361
Hydrophobic surface: 601.638	Hydrophilic surface: 50.165

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.