MMsINC Database Search


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MMsINC code: MMs02088228

Type: Neutral
Formula: C₂₁H₁₈F₂N₄O₂

SMILES:

Fc1cccc(F)c1C(=O)Nc1ccc(cc1)-c1nnc(N2CCOCC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.905 kcal/mol

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

Topological Properties
Globularity: 0.0209276	Sterimol/B1: 3.21064	Sterimol/B2: 3.55448	Sterimol/B3: 3.70018
Sterimol/B4: 4.1234	Sterimol/L: 21.6068

Surface and Volume Properties
Accessible surface: 649.98	Positive charged surface: 375.157	Negative charged surface: 269.14	Volume: 352
Hydrophobic surface: 545.257	Hydrophilic surface: 104.723

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.