MMsINC Database Search


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MMsINC code: MMs01058987

Type: Neutral
Formula: C₂₂H₁₈F₂N₄O

SMILES:

Fc1cc(F)ccc1NC(=O)Cc1ccc(-n2c3ncccc3nc2CC)cc1

InChI:

InChI=1/C22H18F2N4O/c1-2-20-26-19-4-3-11-25-22(19)28(20)16-8-5-14(6-9-16)12-21(29)27-18-10-7-15(23)13-17(18)24/h3-11,13H,2,12H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.633 kcal/mol

Physical Properties
Molecular Weight: 392.409 g/mol	logS: -6.31685	SlogP: 4.44224	Reactive groups: 0

Topological Properties
Globularity: 0.0470528	Sterimol/B1: 2.54993	Sterimol/B2: 3.22418	Sterimol/B3: 4.11079
Sterimol/B4: 9.09676	Sterimol/L: 17.9932

Surface and Volume Properties
Accessible surface: 659.914	Positive charged surface: 403.819	Negative charged surface: 256.095	Volume: 358.75
Hydrophobic surface: 569.302	Hydrophilic surface: 90.612

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.