MMsINC Database Search


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MMsINC code: MMs01152653

Type: Neutral
Formula: C₂₅H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCc1ncccc1)-c1cc(ccc1)C

InChI:

InChI=1/C25H22FN3O/c1-17-6-5-8-22(14-17)29-18(2)23(15-24(29)19-9-11-20(26)12-10-19)25(30)28-16-21-7-3-4-13-27-21/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)=109.467 kcal/mol

Physical Properties
Molecular Weight: 399.469 g/mol	logS: -5.83225	SlogP: 5.49164	Reactive groups: 0

Topological Properties
Globularity: 0.0605765	Sterimol/B1: 2.56893	Sterimol/B2: 2.82187	Sterimol/B3: 5.52531
Sterimol/B4: 9.3585	Sterimol/L: 18.0501

Surface and Volume Properties
Accessible surface: 689.994	Positive charged surface: 404.995	Negative charged surface: 284.999	Volume: 392.875
Hydrophobic surface: 628.229	Hydrophilic surface: 61.765

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.