MMsINC Database Search


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MMsINC code: MMs01071497

Type: Neutral
Formula: C₂₂H₁₈F₂N₄O₂

SMILES:

Fc1cc(F)ccc1NC(=O)CN1N(C(=O)c2cccnc12)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H18F2N4O2/c1-13-5-7-16(10-14(13)2)28-22(30)17-4-3-9-25-21(17)27(28)12-20(29)26-19-8-6-15(23)11-18(19)24/h3-11H,12H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.24 kcal/mol

Physical Properties
Molecular Weight: 408.408 g/mol	logS: -5.78746	SlogP: 3.99714	Reactive groups: 0

Topological Properties
Globularity: 0.182035	Sterimol/B1: 3.38852	Sterimol/B2: 3.50387	Sterimol/B3: 4.89592
Sterimol/B4: 10.8778	Sterimol/L: 14.5787

Surface and Volume Properties
Accessible surface: 654.928	Positive charged surface: 372.011	Negative charged surface: 282.916	Volume: 363
Hydrophobic surface: 568.712	Hydrophilic surface: 86.216

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.