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MMsINC code: MMs01676056

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H18N4O/c24-18(23-19-21-16-9-3-4-10-17(16)22-19)11-5-6-13-12-20-15-8-2-1-7-14(13)15/h1-4,7-10,12,20H,5-6,11H2,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.8402 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.81137	SlogP: 4.00557	Reactive groups: 0

Topological Properties
Globularity: 0.0549829	Sterimol/B1: 2.43235	Sterimol/B2: 2.67368	Sterimol/B3: 5.64021
Sterimol/B4: 6.04563	Sterimol/L: 18.8432

Surface and Volume Properties
Accessible surface: 592.897	Positive charged surface: 359.902	Negative charged surface: 228.276	Volume: 311.25
Hydrophobic surface: 447.524	Hydrophilic surface: 145.373

Pharmacophoric Properties
Hydrogen bond donors: 4	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.