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MMsINC code: MMs02088190

Type: Neutral
Formula: C₂₁H₁₈F₂N₄O

SMILES:

Fc1cccc(F)c1C(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1

InChI:

InChI=1/C21H18F2N4O/c22-16-4-3-5-17(23)20(16)21(28)24-15-8-6-14(7-9-15)18-10-11-19(26-25-18)27-12-1-2-13-27/h3-11H,1-2,12-13H2,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.823 kcal/mol

Physical Properties
Molecular Weight: 380.398 g/mol	logS: -5.86574	SlogP: 4.2743	Reactive groups: 0

Topological Properties
Globularity: 0.0195985	Sterimol/B1: 2.8478	Sterimol/B2: 3.43939	Sterimol/B3: 3.60711
Sterimol/B4: 4.00329	Sterimol/L: 21.4232

Surface and Volume Properties
Accessible surface: 644.734	Positive charged surface: 360.467	Negative charged surface: 278.585	Volume: 344.75
Hydrophobic surface: 547.348	Hydrophilic surface: 97.386

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.