MMsINC Database Search


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MMsINC code: MMs00885390

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3Nc2cc(ccc2)C)-c2ccccc2)cc1

InChI:

InChI=1/C26H22N4O/c1-18-7-6-10-20(15-18)29-25-24-23(19-8-4-3-5-9-19)16-30(26(24)28-17-27-25)21-11-13-22(31-2)14-12-21/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)=129.897 kcal/mol

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

Topological Properties
Globularity: 0.0445184	Sterimol/B1: 2.47254	Sterimol/B2: 4.20681	Sterimol/B3: 4.55455
Sterimol/B4: 8.02948	Sterimol/L: 20.2038

Surface and Volume Properties
Accessible surface: 704.924	Positive charged surface: 446.564	Negative charged surface: 253.31	Volume: 402.625
Hydrophobic surface: 636.485	Hydrophilic surface: 68.439

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.