MMsINC Database Search


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MMsINC code: MMs01142786

Type: Neutral
Formula: C₂₂H₂₀F₂N₄O₂

SMILES:

Fc1ccc(cc1)-c1nn(c(c1)C(=O)N1CCN(CC1)C(=O)C)-c1ccc(F)cc1

InChI:

InChI=1/C22H20F2N4O2/c1-15(29)26-10-12-27(13-11-26)22(30)21-14-20(16-2-4-17(23)5-3-16)25-28(21)19-8-6-18(24)7-9-19/h2-9,14H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.087 kcal/mol

Physical Properties
Molecular Weight: 410.424 g/mol	logS: -4.93977	SlogP: 3.1218	Reactive groups: 0

Topological Properties
Globularity: 0.0808124	Sterimol/B1: 2.49642	Sterimol/B2: 3.20764	Sterimol/B3: 5.11987
Sterimol/B4: 11.3036	Sterimol/L: 15.9337

Surface and Volume Properties
Accessible surface: 652.446	Positive charged surface: 359.23	Negative charged surface: 293.216	Volume: 371
Hydrophobic surface: 571.916	Hydrophilic surface: 80.53

Pharmacophoric Properties
Hydrogen bond donors: 0	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.