MMsINC Database Search


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MMsINC code: MMs00688489

Type: Neutral
Formula: C₂₆H₂₃N₃O₄

SMILES:

O(C)c1cc(ccc1O)-c1nc2n(nc(c2c2c1cc(OC)c(OC)c2)C)-c1ccccc1

InChI:

InChI=1/C26H23N3O4/c1-15-24-18-13-22(32-3)23(33-4)14-19(18)25(16-10-11-20(30)21(12-16)31-2)27-26(24)29(28-15)17-8-6-5-7-9-17/h5-14,30H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.204 kcal/mol

Physical Properties
Molecular Weight: 441.487 g/mol	logS: -7.74003	SlogP: 5.28052	Reactive groups: 0

Topological Properties
Globularity: 0.069602	Sterimol/B1: 2.46914	Sterimol/B2: 3.72544	Sterimol/B3: 3.79109
Sterimol/B4: 12.2912	Sterimol/L: 16.3931

Surface and Volume Properties
Accessible surface: 697.305	Positive charged surface: 467.828	Negative charged surface: 211.864	Volume: 417.375
Hydrophobic surface: 600.747	Hydrophilic surface: 96.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.