MMsINC Database Search


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MMsINC code: MMs00210015

Type: Neutral
Formula: C₂₅H₂₆N₂O₄

SMILES:

O(CC(=O)Nc1cc(-n2c(C)c(C(=O)C)c(C(=O)C)c2C)ccc1C)c1ccccc1

InChI:

InChI=1/C25H26N2O4/c1-15-11-12-20(27-16(2)24(18(4)28)25(17(27)3)19(5)29)13-22(15)26-23(30)14-31-21-9-7-6-8-10-21/h6-13H,14H2,1-5H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.672 kcal/mol

Physical Properties
Molecular Weight: 418.493 g/mol	logS: -5.00457	SlogP: 4.82526	Reactive groups: 0

Topological Properties
Globularity: 0.0987228	Sterimol/B1: 2.31485	Sterimol/B2: 4.26945	Sterimol/B3: 4.80175
Sterimol/B4: 10.5879	Sterimol/L: 18.5182

Surface and Volume Properties
Accessible surface: 725.734	Positive charged surface: 417.113	Negative charged surface: 308.62	Volume: 411.625
Hydrophobic surface: 610.612	Hydrophilic surface: 115.122

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.