MMsINC Database Search


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MMsINC code: MMs00865894

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O(C)c1ccc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.785 kcal/mol

Physical Properties
Molecular Weight: 406.489 g/mol	logS: -8.41483	SlogP: 6.14812	Reactive groups: 0

Topological Properties
Globularity: 0.0378266	Sterimol/B1: 3.21643	Sterimol/B2: 3.33978	Sterimol/B3: 3.43697
Sterimol/B4: 9.4258	Sterimol/L: 19.7982

Surface and Volume Properties
Accessible surface: 701.499	Positive charged surface: 448.86	Negative charged surface: 247.243	Volume: 404.375
Hydrophobic surface: 632.904	Hydrophilic surface: 68.595

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.