MMsINC Database Search


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MMsINC code: MMs01160579

Type: Neutral
Formula: C₂₃H₁₉FN₄O₂

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NCc1ncccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C23H19FN4O2/c1-30-18-11-9-17(10-12-18)28-22(23(29)26-15-16-6-4-5-13-25-16)14-21(27-28)19-7-2-3-8-20(19)24/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)=99.7183 kcal/mol

Physical Properties
Molecular Weight: 402.429 g/mol	logS: -5.24106	SlogP: 4.2784	Reactive groups: 0

Topological Properties
Globularity: 0.0450259	Sterimol/B1: 2.32931	Sterimol/B2: 3.40863	Sterimol/B3: 3.70749
Sterimol/B4: 12.5201	Sterimol/L: 17.9627

Surface and Volume Properties
Accessible surface: 689.967	Positive charged surface: 427.845	Negative charged surface: 262.122	Volume: 377.25
Hydrophobic surface: 614.03	Hydrophilic surface: 75.937

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.