MMsINC Database Search


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MMsINC code: MMs00698247

Type: Neutral
Formula: C₂₆H₁₉N₃O₂

SMILES:

O(c1ccc(OCc2ccccc2)cc1)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C26H19N3O2/c1-2-7-19(8-3-1)18-30-21-12-14-22(15-13-21)31-26-23-10-4-5-11-24(23)28-25(29-26)20-9-6-16-27-17-20/h1-17H,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.537 kcal/mol

Physical Properties
Molecular Weight: 405.457 g/mol	logS: -7.47419	SlogP: 6.3295	Reactive groups: 0

Topological Properties
Globularity: 0.02906	Sterimol/B1: 3.21151	Sterimol/B2: 4.02179	Sterimol/B3: 5.42679
Sterimol/B4: 7.45282	Sterimol/L: 20.177

Surface and Volume Properties
Accessible surface: 711.597	Positive charged surface: 423.136	Negative charged surface: 276.82	Volume: 395.75
Hydrophobic surface: 656.724	Hydrophilic surface: 54.873

Pharmacophoric Properties
Hydrogen bond donors: 0	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.