MMsINC Database Search


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MMsINC code: MMs01214312

Type: Neutral
Formula: C₂₀H₁₉FN₄O

SMILES:

Fc1cc(ccc1)C(=O)Nc1c(ncnc1N(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H19FN4O/c1-13-6-4-7-14(10-13)17-18(19(25(2)3)23-12-22-17)24-20(26)15-8-5-9-16(21)11-15/h4-12H,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.034 kcal/mol

Physical Properties
Molecular Weight: 350.397 g/mol	logS: -5.66048	SlogP: 3.90942	Reactive groups: 0

Topological Properties
Globularity: 0.095046	Sterimol/B1: 3.02661	Sterimol/B2: 3.7366	Sterimol/B3: 6.3465
Sterimol/B4: 6.71149	Sterimol/L: 13.9135

Surface and Volume Properties
Accessible surface: 589.18	Positive charged surface: 385.494	Negative charged surface: 200.662	Volume: 335.5
Hydrophobic surface: 513.881	Hydrophilic surface: 75.299

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.