MMsINC Database Search


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MMsINC code: MMs01005879

Type: Neutral
Formula: C₁₉H₂₀N₄O₂

SMILES:

O1CCN(CC1)C(=O)CCc1nc2cccnc2n1-c1ccccc1

InChI:

InChI=1/C19H20N4O2/c24-18(22-11-13-25-14-12-22)9-8-17-21-16-7-4-10-20-19(16)23(17)15-5-2-1-3-6-15/h1-7,10H,8-9,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.994 kcal/mol

Physical Properties
Molecular Weight: 336.395 g/mol	logS: -3.6082	SlogP: 2.21187	Reactive groups: 0

Topological Properties
Globularity: 0.107885	Sterimol/B1: 2.51728	Sterimol/B2: 4.15512	Sterimol/B3: 4.2484
Sterimol/B4: 9.29967	Sterimol/L: 15.8749

Surface and Volume Properties
Accessible surface: 585.302	Positive charged surface: 412.624	Negative charged surface: 172.679	Volume: 326.125
Hydrophobic surface: 510.914	Hydrophilic surface: 74.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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.