MMsINC Database Search


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MMsINC code: MMs01325458

Type: Neutral
Formula: C₂₆H₂₀N₄O

SMILES:

O=C(Nc1nn(cc1)-c1ccccc1)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.237 kcal/mol

Physical Properties
Molecular Weight: 404.473 g/mol	logS: -7.27768	SlogP: 5.64822	Reactive groups: 0

Topological Properties
Globularity: 0.00171988	Sterimol/B1: 2.23224	Sterimol/B2: 2.30101	Sterimol/B3: 2.51383
Sterimol/B4: 12.3919	Sterimol/L: 19.1093

Surface and Volume Properties
Accessible surface: 709.505	Positive charged surface: 361.475	Negative charged surface: 337.409	Volume: 393.875
Hydrophobic surface: 615.168	Hydrophilic surface: 94.337

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.