MMsINC Database Search


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MMsINC code: MMs01198140

Type: Neutral
Formula: C₂₄H₃₀N₂O₄

SMILES:

O(C(=O)c1n(C)c(C)c(C(=O)C(N(C(C)C)C(=O)\C=C\c2ccccc2)C)c1C)C

InChI:

InChI=1/C24H30N2O4/c1-15(2)26(20(27)14-13-19-11-9-8-10-12-19)18(5)23(28)21-16(3)22(24(29)30-7)25(6)17(21)4/h8-15,18H,1-7H3/b14-13+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.186 kcal/mol

Physical Properties
Molecular Weight: 410.514 g/mol	logS: -4.35746	SlogP: 4.30934	Reactive groups: 0

Topological Properties
Globularity: 0.0428838	Sterimol/B1: 2.61047	Sterimol/B2: 3.7653	Sterimol/B3: 3.91018
Sterimol/B4: 7.20533	Sterimol/L: 21.3148

Surface and Volume Properties
Accessible surface: 698.079	Positive charged surface: 442.147	Negative charged surface: 255.932	Volume: 414.75
Hydrophobic surface: 570.077	Hydrophilic surface: 128.002

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.