MMsINC Database Search


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MMsINC code: MMs00176042

Type: Neutral
Formula: C₂₃H₂₁N₃O₅

SMILES:

o1nc(nc1-c1cc(OC)cc(OC)c1)-c1ccc(nc1OC)-c1ccc(OC)cc1

InChI:

InChI=1/C23H21N3O5/c1-27-16-7-5-14(6-8-16)20-10-9-19(23(24-20)30-4)21-25-22(31-26-21)15-11-17(28-2)13-18(12-15)29-3/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.52 kcal/mol

Physical Properties
Molecular Weight: 419.437 g/mol	logS: -7.68739	SlogP: 4.5	Reactive groups: 0

Topological Properties
Globularity: 0.00336827	Sterimol/B1: 2.37508	Sterimol/B2: 2.38008	Sterimol/B3: 3.72045
Sterimol/B4: 8.63948	Sterimol/L: 23.114

Surface and Volume Properties
Accessible surface: 727.364	Positive charged surface: 518.132	Negative charged surface: 203.268	Volume: 392.375
Hydrophobic surface: 625.725	Hydrophilic surface: 101.639

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.