MMsINC Database Search


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MMsINC code: MMs00971481

Type: Neutral
Formula: C₂₄H₂₈N₂O₄

SMILES:

o1nc(cc1-c1ccc(OC)cc1)CCCC(=O)NCCc1ccc(OCC)cc1

InChI:

InChI=1/C24H28N2O4/c1-3-29-22-11-7-18(8-12-22)15-16-25-24(27)6-4-5-20-17-23(30-26-20)19-9-13-21(28-2)14-10-19/h7-14,17H,3-6,15-16H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0756 kcal/mol

Physical Properties
Molecular Weight: 408.498 g/mol	logS: -5.12796	SlogP: 4.43044	Reactive groups: 0

Topological Properties
Globularity: 0.0251943	Sterimol/B1: 2.29486	Sterimol/B2: 3.86284	Sterimol/B3: 3.91471
Sterimol/B4: 7.36128	Sterimol/L: 27.1761

Surface and Volume Properties
Accessible surface: 781.627	Positive charged surface: 532.141	Negative charged surface: 249.486	Volume: 409.125
Hydrophobic surface: 667.676	Hydrophilic surface: 113.951

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.