MMsINC Database Search


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MMsINC code: MMs02563309

Type: Neutral
Formula: C₂₄H₂₄N₂O₄

SMILES:

O(C(=O)c1c(cc(cc1C)C)C)c1ccc(cc1OC)\C=C(/C(=O)NCC=C)\C#N

InChI:

InChI=1/C24H24N2O4/c1-6-9-26-23(27)19(14-25)12-18-7-8-20(21(13-18)29-5)30-24(28)22-16(3)10-15(2)11-17(22)4/h6-8,10-13H,1,9H2,2-5H3,(H,26,27)/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.828 kcal/mol

Physical Properties
Molecular Weight: 404.466 g/mol	logS: -6.50622	SlogP: 4.04884	Reactive groups: 0

Topological Properties
Globularity: 0.0455352	Sterimol/B1: 3.49245	Sterimol/B2: 3.66323	Sterimol/B3: 4.227
Sterimol/B4: 8.49159	Sterimol/L: 18.6542

Surface and Volume Properties
Accessible surface: 718.971	Positive charged surface: 444.066	Negative charged surface: 274.905	Volume: 402.5
Hydrophobic surface: 535.908	Hydrophilic surface: 183.063

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.