MMsINC Database Search


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MMsINC code: MMs00637993

Type: Neutral
Formula: C₂₆H₂₂FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)c2cc(nc3c2cccc3)-c2ccccc2)cc1

InChI:

InChI=1/C26H22FN3O/c27-20-10-12-21(13-11-20)29-14-16-30(17-15-29)26(31)23-18-25(19-6-2-1-3-7-19)28-24-9-5-4-8-22(23)24/h1-13,18H,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.249 kcal/mol

Physical Properties
Molecular Weight: 411.48 g/mol	logS: -6.57431	SlogP: 5.0033	Reactive groups: 0

Topological Properties
Globularity: 0.110156	Sterimol/B1: 2.40453	Sterimol/B2: 3.97819	Sterimol/B3: 4.62376
Sterimol/B4: 10.6928	Sterimol/L: 17.7656

Surface and Volume Properties
Accessible surface: 671.824	Positive charged surface: 378.963	Negative charged surface: 284.149	Volume: 395.375
Hydrophobic surface: 616.092	Hydrophilic surface: 55.732

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.