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MMsINC code: MMs01025842

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

O=C1N(c2ncccc2-n2c1ccc2)CC(=O)NCc1ccccc1C

InChI:

InChI=1/C20H18N4O2/c1-14-6-2-3-7-15(14)12-22-18(25)13-24-19-16(8-4-10-21-19)23-11-5-9-17(23)20(24)26/h2-11H,12-13H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7481 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -3.3849	SlogP: 2.72372	Reactive groups: 0

Topological Properties
Globularity: 0.0309642	Sterimol/B1: 2.81762	Sterimol/B2: 3.61861	Sterimol/B3: 3.67572
Sterimol/B4: 7.15306	Sterimol/L: 17.6347

Surface and Volume Properties
Accessible surface: 600.585	Positive charged surface: 346.634	Negative charged surface: 253.951	Volume: 330.75
Hydrophobic surface: 486.474	Hydrophilic surface: 114.111

Pharmacophoric Properties
Hydrogen bond donors: 1	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.