MMsINC Database Search


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MMsINC code: MMs00885308

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O(CC)c1ccc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C26H22N4O/c1-2-31-22-15-13-20(14-16-22)29-25-24-23(19-9-5-3-6-10-19)17-30(26(24)28-18-27-25)21-11-7-4-8-12-21/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)=125.13 kcal/mol

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

Topological Properties
Globularity: 0.038047	Sterimol/B1: 3.13699	Sterimol/B2: 3.33795	Sterimol/B3: 3.47054
Sterimol/B4: 9.53308	Sterimol/L: 19.7111

Surface and Volume Properties
Accessible surface: 712.666	Positive charged surface: 437.827	Negative charged surface: 269.454	Volume: 401.875
Hydrophobic surface: 622.073	Hydrophilic surface: 90.593

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.