MMsINC Database Search


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MMsINC code: MMs01131418

Type: Neutral
Formula: C₂₅H₂₀FN₃O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)N2CCc3c(C2)cccc3)-c2ccccc2)cc1

InChI:

InChI=1/C25H20FN3O/c26-21-10-12-22(13-11-21)29-24(16-23(27-29)19-7-2-1-3-8-19)25(30)28-15-14-18-6-4-5-9-20(18)17-28/h1-13,16H,14-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.424 kcal/mol

Physical Properties
Molecular Weight: 397.453 g/mol	logS: -6.37378	SlogP: 5.14327	Reactive groups: 0

Topological Properties
Globularity: 0.0875097	Sterimol/B1: 2.56595	Sterimol/B2: 3.36653	Sterimol/B3: 4.13875
Sterimol/B4: 12.3717	Sterimol/L: 15.0626

Surface and Volume Properties
Accessible surface: 658.128	Positive charged surface: 353.065	Negative charged surface: 305.063	Volume: 375.5
Hydrophobic surface: 617.838	Hydrophilic surface: 40.29

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.