MMsINC Database Search


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MMsINC code: MMs02961562

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)-c1n(CCC(=O)Nc2cccnc2)c(C)c(c1)C(=O)C

InChI:

InChI=1/C21H20FN3O2/c1-14-19(15(2)26)12-20(16-5-7-17(22)8-6-16)25(14)11-9-21(27)24-18-4-3-10-23-13-18/h3-8,10,12-13H,9,11H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.445 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -3.65814	SlogP: 4.49542	Reactive groups: 0

Topological Properties
Globularity: 0.0532118	Sterimol/B1: 2.21002	Sterimol/B2: 2.78895	Sterimol/B3: 4.57077
Sterimol/B4: 10.474	Sterimol/L: 17.8213

Surface and Volume Properties
Accessible surface: 627.292	Positive charged surface: 376.494	Negative charged surface: 250.798	Volume: 347.875
Hydrophobic surface: 529.206	Hydrophilic surface: 98.086

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.