MMsINC Database Search


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MMsINC code: MMs01135768

Type: Neutral
Formula: C₂₁H₁₇F₂N₃O₂

SMILES:

Fc1cc(ccc1)C(=O)N1CC2=C(N=C(NC2=O)Cc2ccc(F)cc2)CC1

InChI:

InChI=1/C21H17F2N3O2/c22-15-6-4-13(5-7-15)10-19-24-18-8-9-26(12-17(18)20(27)25-19)21(28)14-2-1-3-16(23)11-14/h1-7,11H,8-10,12H2,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3728 kcal/mol

Physical Properties
Molecular Weight: 381.382 g/mol	logS: -5.25956	SlogP: 2.83577	Reactive groups: 0

Topological Properties
Globularity: 0.102322	Sterimol/B1: 2.44383	Sterimol/B2: 4.30041	Sterimol/B3: 5.12527
Sterimol/B4: 5.90346	Sterimol/L: 16.655

Surface and Volume Properties
Accessible surface: 612.573	Positive charged surface: 352.48	Negative charged surface: 260.093	Volume: 336.25
Hydrophobic surface: 506.259	Hydrophilic surface: 106.314

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.