MMsINC Database Search


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MMsINC code: MMs00518008

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O(CC)c1cc(ccc1O)-c1nc2c(n1Cc1cc(OCC)c(O)cc1)cccc2

InChI:

InChI=1/C24H24N2O4/c1-3-29-22-13-16(9-11-20(22)27)15-26-19-8-6-5-7-18(19)25-24(26)17-10-12-21(28)23(14-17)30-4-2/h5-14,27-28H,3-4,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.801 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -6.18343	SlogP: 5.2266	Reactive groups: 0

Topological Properties
Globularity: 0.168317	Sterimol/B1: 3.89482	Sterimol/B2: 4.95761	Sterimol/B3: 6.17938
Sterimol/B4: 8.07755	Sterimol/L: 17.2118

Surface and Volume Properties
Accessible surface: 688.066	Positive charged surface: 450.317	Negative charged surface: 237.749	Volume: 392.25
Hydrophobic surface: 501.532	Hydrophilic surface: 186.534

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.