MMsINC Database Search


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MMsINC code: MMs01208046

Type: Neutral
Formula: C₂₀H₁₉FN₄O

SMILES:

Fc1ccc(cc1)C(=O)Nc1c(ncnc1N(C)C)-c1cc(ccc1)C

InChI:

InChI=1/C20H19FN4O/c1-13-5-4-6-15(11-13)17-18(19(25(2)3)23-12-22-17)24-20(26)14-7-9-16(21)10-8-14/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)=159.149 kcal/mol

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

Topological Properties
Globularity: 0.0935969	Sterimol/B1: 3.01716	Sterimol/B2: 3.7417	Sterimol/B3: 6.46999
Sterimol/B4: 6.77231	Sterimol/L: 13.9525

Surface and Volume Properties
Accessible surface: 588.896	Positive charged surface: 386.679	Negative charged surface: 199.193	Volume: 332.875
Hydrophobic surface: 513.597	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.