MMsINC Database Search


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MMsINC code: MMs00160290

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C23H28N2O4/c1-4-16-5-7-19(8-6-16)24-22(26)17-9-11-25(12-10-17)23(27)18-13-20(28-2)15-21(14-18)29-3/h5-8,13-15,17H,4,9-12H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.225 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -4.82021	SlogP: 3.75707	Reactive groups: 0

Topological Properties
Globularity: 0.0871787	Sterimol/B1: 2.01173	Sterimol/B2: 3.95003	Sterimol/B3: 5.53768
Sterimol/B4: 8.51863	Sterimol/L: 19.1557

Surface and Volume Properties
Accessible surface: 705.004	Positive charged surface: 515.625	Negative charged surface: 189.379	Volume: 390.25
Hydrophobic surface: 593.984	Hydrophilic surface: 111.02

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.