MMsINC Database Search


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MMsINC code: MMs00550712

Type: Neutral
Formula: C₂₁H₁₈FN₃O₂

SMILES:

Fc1cc(ccc1)C(=O)NCC(=O)N\N=C(\C)/c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H18FN3O2/c1-14(16-10-9-15-5-2-3-6-17(15)11-16)24-25-20(26)13-23-21(27)18-7-4-8-19(22)12-18/h2-12H,13H2,1H3,(H,23,27)(H,25,26)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.263 kcal/mol

Physical Properties
Molecular Weight: 363.392 g/mol	logS: -6.18974	SlogP: 3.2491	Reactive groups: 0

Topological Properties
Globularity: 0.00244651	Sterimol/B1: 1.969	Sterimol/B2: 2.37508	Sterimol/B3: 2.51214
Sterimol/B4: 8.78102	Sterimol/L: 20.6459

Surface and Volume Properties
Accessible surface: 643.256	Positive charged surface: 334.83	Negative charged surface: 297.806	Volume: 341.625
Hydrophobic surface: 534.54	Hydrophilic surface: 108.716

Pharmacophoric Properties
Hydrogen bond donors: 2	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.