MMsINC Database Search


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MMsINC code: MMs02910787

Type: Neutral
Formula: C₂₆H₂₀N₄O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1cc(nc2c1cc(cc2)C)-c1ccccc1

InChI:

InChI=1/C26H20N4O/c1-17-11-12-24-21(13-17)22(14-25(29-24)18-7-3-2-4-8-18)26(31)30-28-16-19-15-27-23-10-6-5-9-20(19)23/h2-16,27H,1H3,(H,30,31)/b28-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.191 kcal/mol

Physical Properties
Molecular Weight: 404.473 g/mol	logS: -7.28569	SlogP: 5.45542	Reactive groups: 0

Topological Properties
Globularity: 0.00206439	Sterimol/B1: 2.23572	Sterimol/B2: 2.36946	Sterimol/B3: 2.51655
Sterimol/B4: 12.1702	Sterimol/L: 19.0249

Surface and Volume Properties
Accessible surface: 709.893	Positive charged surface: 380.972	Negative charged surface: 312.649	Volume: 397.5
Hydrophobic surface: 579.876	Hydrophilic surface: 130.017

Pharmacophoric Properties
Hydrogen bond donors: 2	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.