MMsINC Database Search


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MMsINC code: MMs03448222

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O(C)c1cc(ccc1)/C(=N\c1nc(cc2c1cccc2)-c1ncccc1)/N

InChI:

InChI=1/C22H18N4O/c1-27-17-9-6-8-16(13-17)21(23)26-22-18-10-3-2-7-15(18)14-20(25-22)19-11-4-5-12-24-19/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)=101.526 kcal/mol

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

Topological Properties
Globularity: 0.0589193	Sterimol/B1: 2.43646	Sterimol/B2: 5.11125	Sterimol/B3: 5.40089
Sterimol/B4: 8.18028	Sterimol/L: 17.6727

Surface and Volume Properties
Accessible surface: 633.718	Positive charged surface: 400.691	Negative charged surface: 224.909	Volume: 346
Hydrophobic surface: 550.976	Hydrophilic surface: 82.742

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.