MMsINC Database Search


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MMsINC code: MMs00865953

Type: Neutral
Formula: C₂₆H₂₂N₄O

SMILES:

O(C)c1cc(Nc2ncnc3n(cc(c23)-c2ccccc2)-c2ccc(cc2)C)ccc1

InChI:

InChI=1/C26H22N4O/c1-18-11-13-21(14-12-18)30-16-23(19-7-4-3-5-8-19)24-25(27-17-28-26(24)30)29-20-9-6-10-22(15-20)31-2/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)=130.512 kcal/mol

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

Topological Properties
Globularity: 0.041907	Sterimol/B1: 3.24838	Sterimol/B2: 3.37386	Sterimol/B3: 4.1895
Sterimol/B4: 9.44168	Sterimol/L: 18.5804

Surface and Volume Properties
Accessible surface: 701.644	Positive charged surface: 450.01	Negative charged surface: 246.239	Volume: 401
Hydrophobic surface: 632.259	Hydrophilic surface: 69.385

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.