MMsINC Database Search


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MMsINC code: MMs02067472

Type: Neutral
Formula: C₂₁H₁₈F₂N₄O₂

SMILES:

Fc1cccc(F)c1C(=O)Nc1cc(ccc1)-c1nnc(N2CCOCC2)cc1

InChI:

InChI=1/C21H18F2N4O2/c22-16-5-2-6-17(23)20(16)21(28)24-15-4-1-3-14(13-15)18-7-8-19(26-25-18)27-9-11-29-12-10-27/h1-8,13H,9-12H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.635 kcal/mol

Physical Properties
Molecular Weight: 396.397 g/mol	logS: -5.60484	SlogP: 3.5107	Reactive groups: 0

Topological Properties
Globularity: 0.0320767	Sterimol/B1: 2.56194	Sterimol/B2: 2.8575	Sterimol/B3: 3.9815
Sterimol/B4: 9.28445	Sterimol/L: 18.4336

Surface and Volume Properties
Accessible surface: 645.877	Positive charged surface: 376.234	Negative charged surface: 264.235	Volume: 351.375
Hydrophobic surface: 545.474	Hydrophilic surface: 100.403

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.