MMsINC Database Search


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MMsINC code: MMs00999305

Type: Neutral
Formula: C₂₅H₂₄N₂O₄

SMILES:

O(C)c1c(cccc1OC)-c1[nH]c(c(n1)-c1cc(OC)ccc1)-c1cc(OC)ccc1

InChI:

InChI=1/C25H24N2O4/c1-28-18-10-5-8-16(14-18)22-23(17-9-6-11-19(15-17)29-2)27-25(26-22)20-12-7-13-21(30-3)24(20)31-4/h5-15H,1-4H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.747 kcal/mol

Physical Properties
Molecular Weight: 416.477 g/mol	logS: -7.66664	SlogP: 5.4451	Reactive groups: 0

Topological Properties
Globularity: 0.0501278	Sterimol/B1: 2.12937	Sterimol/B2: 3.66853	Sterimol/B3: 4.72992
Sterimol/B4: 10.1499	Sterimol/L: 18.2587

Surface and Volume Properties
Accessible surface: 704.795	Positive charged surface: 530.718	Negative charged surface: 174.077	Volume: 406.125
Hydrophobic surface: 657.741	Hydrophilic surface: 47.054

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.