MMsINC Database Search


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MMsINC code: MMs01618406

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O(CC(=O)N(CC(=O)Nc1cc(OC)ccc1)C)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C25H26N2O4/c1-27(17-24(28)26-21-12-8-13-22(16-21)30-2)25(29)18-31-23-14-7-6-11-20(23)15-19-9-4-3-5-10-19/h3-14,16H,15,17-18H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.768 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -5.35158	SlogP: 3.76187	Reactive groups: 0

Topological Properties
Globularity: 0.0506252	Sterimol/B1: 2.42892	Sterimol/B2: 3.58412	Sterimol/B3: 4.32787
Sterimol/B4: 10.2499	Sterimol/L: 20.5343

Surface and Volume Properties
Accessible surface: 730.087	Positive charged surface: 486.211	Negative charged surface: 243.876	Volume: 414.375
Hydrophobic surface: 656.297	Hydrophilic surface: 73.79

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.