MMsINC Database Search


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MMsINC code: MMs01559852

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(OC)cc(OC)c1\C=C(\C(=O)c1ccccc1)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C25H22N2O4/c1-29-17-13-22(30-2)18(23(14-17)31-3)15-19(24(28)16-9-5-4-6-10-16)25-26-20-11-7-8-12-21(20)27-25/h4-15H,1-3H3,(H,26,27)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.134 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -6.14366	SlogP: 5.0122	Reactive groups: 1

Topological Properties
Globularity: 0.25053	Sterimol/B1: 4.91163	Sterimol/B2: 4.91777	Sterimol/B3: 6.04185
Sterimol/B4: 7.61016	Sterimol/L: 16.7919

Surface and Volume Properties
Accessible surface: 685.438	Positive charged surface: 466.823	Negative charged surface: 218.615	Volume: 399.125
Hydrophobic surface: 620.968	Hydrophilic surface: 64.47

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.