MMsINC Database Search


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MMsINC code: MMs03117006

Type: Neutral
Formula: C₂₃H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)NCc1cccnc1)-c1ccc(OC)cc1

InChI:

InChI=1/C23H19FN4O2/c1-30-20-10-8-19(9-11-20)28-22(23(29)26-15-16-3-2-12-25-14-16)13-21(27-28)17-4-6-18(24)7-5-17/h2-14H,15H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.661 kcal/mol

Physical Properties
Molecular Weight: 402.429 g/mol	logS: -5.08814	SlogP: 4.2784	Reactive groups: 0

Topological Properties
Globularity: 0.047388	Sterimol/B1: 2.31848	Sterimol/B2: 3.54096	Sterimol/B3: 3.65279
Sterimol/B4: 12.7076	Sterimol/L: 17.9971

Surface and Volume Properties
Accessible surface: 691.801	Positive charged surface: 427.799	Negative charged surface: 264.002	Volume: 377.25
Hydrophobic surface: 612.009	Hydrophilic surface: 79.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.