MMsINC Database Search


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MMsINC code: MMs03003598

Type: Neutral
Formula: C₂₆H₁₉N₃O

SMILES:

O(c1cc(ccc1)\C=N\c1cc2[nH]c(nc2cc1)-c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H19N3O/c1-3-9-20(10-4-1)26-28-24-15-14-21(17-25(24)29-26)27-18-19-8-7-13-23(16-19)30-22-11-5-2-6-12-22/h1-18H,(H,28,29)/b27-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8146 kcal/mol

Physical Properties
Molecular Weight: 389.458 g/mol	logS: -8.19769	SlogP: 6.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0176766	Sterimol/B1: 3.3296	Sterimol/B2: 3.84271	Sterimol/B3: 4.49815
Sterimol/B4: 6.05405	Sterimol/L: 22.5829

Surface and Volume Properties
Accessible surface: 705.873	Positive charged surface: 396.402	Negative charged surface: 309.471	Volume: 387.5
Hydrophobic surface: 655.612	Hydrophilic surface: 50.261

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.