MMsINC Database Search


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MMsINC code: MMs00665879

Type: Neutral
Formula: C₂₂H₁₉FN₄O₂

SMILES:

Fc1ccc(cc1)Cn1nc(C)c(NC(=O)c2noc(c2)-c2ccccc2)c1C

InChI:

InChI=1/C22H19FN4O2/c1-14-21(15(2)27(25-14)13-16-8-10-18(23)11-9-16)24-22(28)19-12-20(29-26-19)17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.01 kcal/mol

Physical Properties
Molecular Weight: 390.418 g/mol	logS: -5.56903	SlogP: 4.86104	Reactive groups: 0

Topological Properties
Globularity: 0.0358195	Sterimol/B1: 2.15925	Sterimol/B2: 2.69346	Sterimol/B3: 4.80938
Sterimol/B4: 7.38963	Sterimol/L: 21.1009

Surface and Volume Properties
Accessible surface: 670.221	Positive charged surface: 361.751	Negative charged surface: 308.47	Volume: 366.625
Hydrophobic surface: 577.456	Hydrophilic surface: 92.765

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.