MMsINC Database Search


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MMsINC code: MMs01261475

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NCCC(C)C)=O

InChI:

InChI=1/C24H26N2O4/c1-16(2)12-13-25-23(27)15-30-24(28)20-14-22(17-8-10-18(29-3)11-9-17)26-21-7-5-4-6-19(20)21/h4-11,14,16H,12-13,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.08 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -6.5327	SlogP: 4.2295	Reactive groups: 0

Topological Properties
Globularity: 0.0132188	Sterimol/B1: 2.45739	Sterimol/B2: 3.84713	Sterimol/B3: 8.06078
Sterimol/B4: 8.29146	Sterimol/L: 19.2544

Surface and Volume Properties
Accessible surface: 733.425	Positive charged surface: 485.615	Negative charged surface: 237.834	Volume: 400.5
Hydrophobic surface: 582.662	Hydrophilic surface: 150.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.