MMsINC Database Search


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MMsINC code: MMs00885310

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O(CC)c1ccccc1Nc1ncnc2n(cc(c12)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C26H22N4O/c1-2-31-23-16-10-9-15-22(23)29-25-24-21(19-11-5-3-6-12-19)17-30(26(24)28-18-27-25)20-13-7-4-8-14-20/h3-18H,2H2,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.171 kcal/mol

Physical Properties
Molecular Weight: 406.489 g/mol	logS: -8.26812	SlogP: 6.2298	Reactive groups: 0

Topological Properties
Globularity: 0.0666217	Sterimol/B1: 2.34854	Sterimol/B2: 4.73906	Sterimol/B3: 5.41013
Sterimol/B4: 8.05716	Sterimol/L: 17.6478

Surface and Volume Properties
Accessible surface: 678.26	Positive charged surface: 424.024	Negative charged surface: 249.664	Volume: 403.5
Hydrophobic surface: 599.399	Hydrophilic surface: 78.861

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.