MMsINC Database Search


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MMsINC code: MMs01697937

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(Nc1ncccc1C)c1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8421 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -5.27047	SlogP: 4.49502	Reactive groups: 0

Topological Properties
Globularity: 0.020237	Sterimol/B1: 2.20661	Sterimol/B2: 2.67309	Sterimol/B3: 3.13808
Sterimol/B4: 11.3464	Sterimol/L: 17.0425

Surface and Volume Properties
Accessible surface: 631.877	Positive charged surface: 363.801	Negative charged surface: 268.076	Volume: 347
Hydrophobic surface: 577.659	Hydrophilic surface: 54.218

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.