MMsINC Database Search


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MMsINC code: MMs03556736

Type: Neutral
Formula: C₂₄H₂₄N₂O₆

SMILES:

O(C)c1cc(cc(OC)c1O)-c1nc2c(n1Cc1cc(OC)c(O)c(OC)c1)cccc2

InChI:

InChI=1/C24H24N2O6/c1-29-18-9-14(10-19(30-2)22(18)27)13-26-17-8-6-5-7-16(17)25-24(26)15-11-20(31-3)23(28)21(12-15)32-4/h5-12,27-28H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.638 kcal/mol

Physical Properties
Molecular Weight: 436.464 g/mol	logS: -5.62977	SlogP: 4.4636	Reactive groups: 0

Topological Properties
Globularity: 0.300753	Sterimol/B1: 3.67881	Sterimol/B2: 4.25596	Sterimol/B3: 6.91316
Sterimol/B4: 9.28284	Sterimol/L: 14.4978

Surface and Volume Properties
Accessible surface: 667.937	Positive charged surface: 496.091	Negative charged surface: 171.846	Volume: 406.125
Hydrophobic surface: 512.776	Hydrophilic surface: 155.161

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.