MMsINC Database Search


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MMsINC code: MMs01133084

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCc1cccnc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H22FN3O/c1-17-5-11-22(12-6-17)29-18(2)23(14-24(29)20-7-9-21(26)10-8-20)25(30)28-16-19-4-3-13-27-15-19/h3-15H,16H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.411 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -5.67933	SlogP: 5.49164	Reactive groups: 0

Topological Properties
Globularity: 0.0453728	Sterimol/B1: 3.55599	Sterimol/B2: 3.67895	Sterimol/B3: 3.7546
Sterimol/B4: 8.46932	Sterimol/L: 18.9316

Surface and Volume Properties
Accessible surface: 687.71	Positive charged surface: 414.74	Negative charged surface: 272.971	Volume: 390.5
Hydrophobic surface: 621.795	Hydrophilic surface: 65.915

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.