MMsINC Database Search


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MMsINC code: MMs02090634

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)N(CC)c1cc(ccc1)C)CC

InChI:

InChI=1/C25H26N2O4/c1-5-27(19-14-10-11-16(3)15-19)24(29)23(28)22-21(18-12-8-7-9-13-18)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)=147.69 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -6.42621	SlogP: 4.71104	Reactive groups: 0

Topological Properties
Globularity: 0.0484859	Sterimol/B1: 3.11219	Sterimol/B2: 3.54745	Sterimol/B3: 4.06732
Sterimol/B4: 8.71731	Sterimol/L: 18.9797

Surface and Volume Properties
Accessible surface: 720.378	Positive charged surface: 447.8	Negative charged surface: 272.578	Volume: 414.25
Hydrophobic surface: 599.884	Hydrophilic surface: 120.494

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.