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MMsINC code: MMs03418413

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)/C(=N\c1nc(cc2c1cccc2)-c1ncccc1)/N

InChI:

InChI=1/C22H18N4O/c1-27-17-11-9-15(10-12-17)21(23)26-22-18-7-3-2-6-16(18)14-20(25-22)19-8-4-5-13-24-19/h2-14H,1H3,(H2,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.894 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -5.64285	SlogP: 4.3424	Reactive groups: 0

Topological Properties
Globularity: 0.0641704	Sterimol/B1: 2.1996	Sterimol/B2: 5.19791	Sterimol/B3: 5.20796
Sterimol/B4: 8.12184	Sterimol/L: 18.2678

Surface and Volume Properties
Accessible surface: 633.199	Positive charged surface: 397.563	Negative charged surface: 228.147	Volume: 348.375
Hydrophobic surface: 550.38	Hydrophilic surface: 82.819

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.