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MMsINC code: MMs01005922

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(CCCNC(=O)CCc1nc2cccnc2n1-c1ccccc1)C

InChI:

InChI=1/C19H22N4O2/c1-25-14-6-13-20-18(24)11-10-17-22-16-9-5-12-21-19(16)23(17)15-7-3-2-4-8-15/h2-5,7-9,12H,6,10-11,13-14H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9007 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.76712	SlogP: 2.50577	Reactive groups: 0

Topological Properties
Globularity: 0.0546281	Sterimol/B1: 3.11104	Sterimol/B2: 4.35493	Sterimol/B3: 5.28796
Sterimol/B4: 6.75499	Sterimol/L: 19.5797

Surface and Volume Properties
Accessible surface: 640.951	Positive charged surface: 471.998	Negative charged surface: 168.954	Volume: 337.5
Hydrophobic surface: 552.607	Hydrophilic surface: 88.344

Pharmacophoric Properties
Hydrogen bond donors: 1	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.