MMsINC Database Search


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MMsINC code: MMs01623318

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)COc1ccc(cc1OC)\C=N\Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H19FN4O2/c1-28-21-12-16(8-11-20(21)29-14-15-6-9-17(23)10-7-15)13-24-27-22-25-18-4-2-3-5-19(18)26-22/h2-13H,14H2,1H3,(H2,25,26,27)/b24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.809 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -6.19199	SlogP: 5.002	Reactive groups: 0

Topological Properties
Globularity: 0.0186906	Sterimol/B1: 2.09077	Sterimol/B2: 3.61534	Sterimol/B3: 3.62412
Sterimol/B4: 9.67998	Sterimol/L: 22.1863

Surface and Volume Properties
Accessible surface: 705.357	Positive charged surface: 436.256	Negative charged surface: 269.101	Volume: 367.75
Hydrophobic surface: 581.161	Hydrophilic surface: 124.196

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.