MMsINC Database Search


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MMsINC code: MMs03243861

Type: Neutral
Formula: C₂₆H₂₆N₄O

SMILES:

O=C1N2C(=NC(Nc3ccc(cc3C)C)=C1\C=N\c1ccc(cc1C)C)C(=CC=C2)C

InChI:

InChI=1/C26H26N4O/c1-16-8-10-22(19(4)13-16)27-15-21-24(28-23-11-9-17(2)14-20(23)5)29-25-18(3)7-6-12-30(25)26(21)31/h6-15,28H,1-5H3/b27-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.359 kcal/mol

Physical Properties
Molecular Weight: 410.521 g/mol	logS: -6.6799	SlogP: 5.66058	Reactive groups: 0

Topological Properties
Globularity: 0.0413923	Sterimol/B1: 2.56461	Sterimol/B2: 3.24223	Sterimol/B3: 3.85526
Sterimol/B4: 11.3482	Sterimol/L: 17.8921

Surface and Volume Properties
Accessible surface: 705.686	Positive charged surface: 434.465	Negative charged surface: 271.221	Volume: 418.25
Hydrophobic surface: 651.567	Hydrophilic surface: 54.119

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: 1

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Ions/Tautomers related molecules: no related molecules available.