MMsINC Database Search


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MMsINC code: MMs02090633

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)N(CC)c1ccccc1C)CC

InChI:

InChI=1/C25H26N2O4/c1-5-27(19-15-11-10-12-16(19)3)24(29)23(28)22-21(18-13-8-7-9-14-18)20(17(4)26-22)25(30)31-6-2/h7-15,26H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.451 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -6.11276	SlogP: 4.71104	Reactive groups: 0

Topological Properties
Globularity: 0.124202	Sterimol/B1: 3.35762	Sterimol/B2: 3.81608	Sterimol/B3: 4.75416
Sterimol/B4: 9.17595	Sterimol/L: 16.4081

Surface and Volume Properties
Accessible surface: 700.002	Positive charged surface: 445.723	Negative charged surface: 254.279	Volume: 414.25
Hydrophobic surface: 581.282	Hydrophilic surface: 118.72

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.