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MMsINC code: MMs00873218

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O(Cc1cnc(nc1NCC(=O)c1c2c([nH]c1C)cccc2)C)CC

InChI:

InChI=1/C19H22N4O2/c1-4-25-11-14-9-20-13(3)23-19(14)21-10-17(24)18-12(2)22-16-8-6-5-7-15(16)18/h5-9,22H,4,10-11H2,1-3H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8379 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.5337	SlogP: 3.67244	Reactive groups: 0

Topological Properties
Globularity: 0.121022	Sterimol/B1: 2.50831	Sterimol/B2: 4.89448	Sterimol/B3: 5.56313
Sterimol/B4: 9.00368	Sterimol/L: 17.6976

Surface and Volume Properties
Accessible surface: 649.169	Positive charged surface: 436.595	Negative charged surface: 207.86	Volume: 335
Hydrophobic surface: 520.669	Hydrophilic surface: 128.5

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.