MMsINC Database Search


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MMsINC code: MMs00561963

Type: Neutral
Formula: C₂₆H₁₈N₄O

SMILES:

O(c1cc2[nH]c(nc2cc1)-c1ccccc1)c1cc2[nH]c(nc2cc1)-c1ccccc1

InChI:

InChI=1/C26H18N4O/c1-3-7-17(8-4-1)25-27-21-13-11-19(15-23(21)29-25)31-20-12-14-22-24(16-20)30-26(28-22)18-9-5-2-6-10-18/h1-16H,(H,27,29)(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.702 kcal/mol

Physical Properties
Molecular Weight: 402.457 g/mol	logS: -9.37831	SlogP: 6.5655	Reactive groups: 0

Topological Properties
Globularity: 0.024852	Sterimol/B1: 2.76678	Sterimol/B2: 2.89646	Sterimol/B3: 3.30508
Sterimol/B4: 7.71476	Sterimol/L: 22.8011

Surface and Volume Properties
Accessible surface: 690.223	Positive charged surface: 386.028	Negative charged surface: 304.196	Volume: 387
Hydrophobic surface: 621.486	Hydrophilic surface: 68.737

Pharmacophoric Properties
Hydrogen bond donors: 4	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.