MMsINC Database Search


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MMsINC code: MMs01852411

Type: Neutral
Formula: C₂₁H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C1CC(=O)c2c(nc(nc2)Nc2cc(ccc2)C)C1

InChI:

InChI=1/C21H18FN3O/c1-13-3-2-4-17(9-13)24-21-23-12-18-19(25-21)10-15(11-20(18)26)14-5-7-16(22)8-6-14/h2-9,12,15H,10-11H2,1H3,(H,23,24,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6147 kcal/mol

Physical Properties
Molecular Weight: 347.393 g/mol	logS: -5.50625	SlogP: 4.58039	Reactive groups: 0

Topological Properties
Globularity: 0.0421434	Sterimol/B1: 2.97614	Sterimol/B2: 3.37352	Sterimol/B3: 4.24702
Sterimol/B4: 6.49242	Sterimol/L: 18.9297

Surface and Volume Properties
Accessible surface: 597.444	Positive charged surface: 360.171	Negative charged surface: 237.273	Volume: 328.25
Hydrophobic surface: 509.869	Hydrophilic surface: 87.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.