MMsINC Database Search


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MMsINC code: MMs01636952

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NCC(=O)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C21H24N2O4/c1-3-4-12-27-19-10-8-16(9-11-19)21(26)22-14-20(25)23-18-7-5-6-17(13-18)15(2)24/h5-11,13H,3-4,12,14H2,1-2H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4523 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.93429	SlogP: 3.4366	Reactive groups: 0

Topological Properties
Globularity: 0.0150204	Sterimol/B1: 2.82272	Sterimol/B2: 3.44387	Sterimol/B3: 3.70374
Sterimol/B4: 8.59365	Sterimol/L: 20.6395

Surface and Volume Properties
Accessible surface: 696.564	Positive charged surface: 442.826	Negative charged surface: 253.738	Volume: 364
Hydrophobic surface: 532.214	Hydrophilic surface: 164.35

Pharmacophoric Properties
Hydrogen bond donors: 2	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.