MMsINC Database Search


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MMsINC code: MMs03772783

Type: Neutral
Formula: C₂₄H₂₆N₂O₃

SMILES:

O(C(=O)CCc1n(Cc2ccccc2)c(C)c(C(=O)N)c1-c1ccc(cc1)C)C

InChI:

InChI=1/C24H26N2O3/c1-16-9-11-19(12-10-16)23-20(13-14-21(27)29-3)26(17(2)22(23)24(25)28)15-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H2,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8647 kcal/mol

Physical Properties
Molecular Weight: 390.483 g/mol	logS: -5.43386	SlogP: 4.29111	Reactive groups: 1

Topological Properties
Globularity: 0.211048	Sterimol/B1: 3.3511	Sterimol/B2: 5.37792	Sterimol/B3: 5.42621
Sterimol/B4: 9.12235	Sterimol/L: 15.7137

Surface and Volume Properties
Accessible surface: 686.997	Positive charged surface: 437.217	Negative charged surface: 249.78	Volume: 395.25
Hydrophobic surface: 542.387	Hydrophilic surface: 144.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.