MMsINC Database Search


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MMsINC code: MMs01713169

Type: Neutral
Formula: C₂₂H₁₆FN₃O₄

SMILES:

Fc1cc(C(=O)c2cc3c(nc2)N(Cc2ccccc2)C(=O)N(C)C3=O)c(O)cc1

InChI:

InChI=1/C22H16FN3O4/c1-25-21(29)17-9-14(19(28)16-10-15(23)7-8-18(16)27)11-24-20(17)26(22(25)30)12-13-5-3-2-4-6-13/h2-11,27H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2954 kcal/mol

Physical Properties
Molecular Weight: 405.385 g/mol	logS: -4.55278	SlogP: 3.6359	Reactive groups: 0

Topological Properties
Globularity: 0.108564	Sterimol/B1: 2.11231	Sterimol/B2: 3.7488	Sterimol/B3: 4.39348
Sterimol/B4: 9.36475	Sterimol/L: 16.4639

Surface and Volume Properties
Accessible surface: 630.526	Positive charged surface: 374.794	Negative charged surface: 255.732	Volume: 356.75
Hydrophobic surface: 481.227	Hydrophilic surface: 149.299

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

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Ions/Tautomers related molecules: no related molecules available.