MMsINC Database Search


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MMsINC code: MMs01154393

Type: Neutral
Formula: C₂₆H₂₂FN₃O

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CCc2c(C1)cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C26H22FN3O/c1-18-6-12-23(13-7-18)30-25(16-24(28-30)20-8-10-22(27)11-9-20)26(31)29-15-14-19-4-2-3-5-21(19)17-29/h2-13,16H,14-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.942 kcal/mol

Physical Properties
Molecular Weight: 411.48 g/mol	logS: -6.8477	SlogP: 5.45169	Reactive groups: 0

Topological Properties
Globularity: 0.0491123	Sterimol/B1: 3.28047	Sterimol/B2: 3.53798	Sterimol/B3: 4.64628
Sterimol/B4: 10.2266	Sterimol/L: 17.2273

Surface and Volume Properties
Accessible surface: 683.206	Positive charged surface: 389.257	Negative charged surface: 293.949	Volume: 395
Hydrophobic surface: 644.789	Hydrophilic surface: 38.417

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.