MMsINC Database Search


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MMsINC code: MMs01789348

Type: Neutral
Formula: C₂₆H₂₀FN₃O

SMILES:

Fc1ccc(cc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1ccccc1

InChI:

InChI=1/C26H20FN3O/c27-19-12-10-18(11-13-19)24-25-21(20-8-4-5-9-22(20)29-25)16-23(30-24)26(31)28-15-14-17-6-2-1-3-7-17/h1-13,16,29H,14-15H2,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8516 kcal/mol

Physical Properties
Molecular Weight: 409.464 g/mol	logS: -7.0819	SlogP: 5.49467	Reactive groups: 0

Topological Properties
Globularity: 0.0293319	Sterimol/B1: 3.61625	Sterimol/B2: 3.63603	Sterimol/B3: 5.54007
Sterimol/B4: 8.64804	Sterimol/L: 20.1569

Surface and Volume Properties
Accessible surface: 713.862	Positive charged surface: 368.928	Negative charged surface: 327.865	Volume: 392.125
Hydrophobic surface: 641.132	Hydrophilic surface: 72.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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.