MMsINC Database Search


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MMsINC code: MMs01160726

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)Nc1cc(C)c(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C25H22FN3O/c1-16-8-12-20(13-9-16)29-24(15-23(28-29)21-6-4-5-7-22(21)26)25(30)27-19-11-10-17(2)18(3)14-19/h4-15H,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.1 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -7.77362	SlogP: 5.85596	Reactive groups: 0

Topological Properties
Globularity: 0.0352541	Sterimol/B1: 2.05025	Sterimol/B2: 3.32725	Sterimol/B3: 3.35251
Sterimol/B4: 12.9808	Sterimol/L: 17.9684

Surface and Volume Properties
Accessible surface: 690.576	Positive charged surface: 387.227	Negative charged surface: 303.35	Volume: 389.375
Hydrophobic surface: 646.101	Hydrophilic surface: 44.475

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.