MMsINC Database Search


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MMsINC code: MMs00902548

Type: Neutral
Formula: C₂₃H₁₇F₂N₃O₂

SMILES:

Fc1cc(F)ccc1NC(=O)CN1C(=Nc2c(cccc2)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C23H17F2N3O2/c1-14-6-8-15(9-7-14)22-27-19-5-3-2-4-17(19)23(30)28(22)13-21(29)26-20-11-10-16(24)12-18(20)25/h2-12H,13H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.703 kcal/mol

Physical Properties
Molecular Weight: 405.404 g/mol	logS: -6.91367	SlogP: 4.44602	Reactive groups: 0

Topological Properties
Globularity: 0.127419	Sterimol/B1: 2.16714	Sterimol/B2: 3.44208	Sterimol/B3: 4.45225
Sterimol/B4: 11.1317	Sterimol/L: 16.3037

Surface and Volume Properties
Accessible surface: 649.642	Positive charged surface: 344.882	Negative charged surface: 304.759	Volume: 363
Hydrophobic surface: 583.348	Hydrophilic surface: 66.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.