MMsINC Database Search


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MMsINC code: MMs02067473

Type: Neutral
Formula: C₂₁H₁₈F₂N₄O₂

SMILES:

Fc1cc(ccc1F)C(=O)Nc1cc(ccc1)-c1nnc(N2CCOCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.559 kcal/mol

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

Topological Properties
Globularity: 0.0222764	Sterimol/B1: 2.55801	Sterimol/B2: 3.05081	Sterimol/B3: 3.25382
Sterimol/B4: 9.61831	Sterimol/L: 18.6912

Surface and Volume Properties
Accessible surface: 644.186	Positive charged surface: 374.368	Negative charged surface: 264.411	Volume: 350.5
Hydrophobic surface: 544.607	Hydrophilic surface: 99.579

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.