MMsINC Database Search


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MMsINC code: MMs00245100

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(Nc1ncc(NC(=O)c2ccncc2)c(c1)C)C1CCCCC1

InChI:

InChI=1/C19H22N4O2/c1-13-11-17(23-19(25)14-5-3-2-4-6-14)21-12-16(13)22-18(24)15-7-9-20-10-8-15/h7-12,14H,2-6H2,1H3,(H,22,24)(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9741 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.36693	SlogP: 3.55612	Reactive groups: 0

Topological Properties
Globularity: 0.0220666	Sterimol/B1: 2.19382	Sterimol/B2: 2.92838	Sterimol/B3: 3.2905
Sterimol/B4: 7.64539	Sterimol/L: 19.5959

Surface and Volume Properties
Accessible surface: 614.757	Positive charged surface: 448.051	Negative charged surface: 166.706	Volume: 329
Hydrophobic surface: 516.96	Hydrophilic surface: 97.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.