MMsINC Database Search


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MMsINC code: MMs02737729

Type: Neutral
Formula: C₂₆H₁₈N₄O₂

SMILES:

O=C(Nc1cc2c(nc1)cccc2)c1cc(ccc1)C(=O)Nc1cc2c(nc1)cccc2

InChI:

InChI=1/C26H18N4O2/c31-25(29-21-13-17-6-1-3-10-23(17)27-15-21)19-8-5-9-20(12-19)26(32)30-22-14-18-7-2-4-11-24(18)28-16-22/h1-16H,(H,29,31)(H,30,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.16 kcal/mol

Physical Properties
Molecular Weight: 418.456 g/mol	logS: -6.50194	SlogP: 5.2876	Reactive groups: 0

Topological Properties
Globularity: 0.01894	Sterimol/B1: 2.19995	Sterimol/B2: 2.39629	Sterimol/B3: 4.19762
Sterimol/B4: 9.00848	Sterimol/L: 22.2934

Surface and Volume Properties
Accessible surface: 707.138	Positive charged surface: 401.636	Negative charged surface: 294.308	Volume: 396
Hydrophobic surface: 587.182	Hydrophilic surface: 119.956

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.