MMsINC Database Search


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MMsINC code: MMs00868074

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

O(C(=O)c1ccc(Nc2c3c(ncc2C(OCC)=O)c(cc(c3)C)C)cc1)CCC

InChI:

InChI=1/C24H26N2O4/c1-5-11-30-23(27)17-7-9-18(10-8-17)26-22-19-13-15(3)12-16(4)21(19)25-14-20(22)24(28)29-6-2/h7-10,12-14H,5-6,11H2,1-4H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.56 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -5.84778	SlogP: 5.33874	Reactive groups: 0

Topological Properties
Globularity: 0.161816	Sterimol/B1: 3.10154	Sterimol/B2: 6.30469	Sterimol/B3: 7.06202
Sterimol/B4: 9.17951	Sterimol/L: 17.1799

Surface and Volume Properties
Accessible surface: 735.681	Positive charged surface: 512.769	Negative charged surface: 219.839	Volume: 403.875
Hydrophobic surface: 604.868	Hydrophilic surface: 130.813

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.