MMsINC Database Search


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MMsINC code: MMs00885389

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O(C)c1ccc(-n2cc(c3c2ncnc3Nc2ccc(cc2)C)-c2ccccc2)cc1

InChI:

InChI=1/C26H22N4O/c1-18-8-10-20(11-9-18)29-25-24-23(19-6-4-3-5-7-19)16-30(26(24)28-17-27-25)21-12-14-22(31-2)15-13-21/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)=130.009 kcal/mol

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

Topological Properties
Globularity: 0.0378828	Sterimol/B1: 2.54168	Sterimol/B2: 3.04599	Sterimol/B3: 3.53409
Sterimol/B4: 10.0555	Sterimol/L: 20.0249

Surface and Volume Properties
Accessible surface: 700.2	Positive charged surface: 446.792	Negative charged surface: 248.677	Volume: 402.5
Hydrophobic surface: 632.064	Hydrophilic surface: 68.136

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.