MMsINC Database Search


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MMsINC code: MMs00174806

Type: Neutral
Formula: C₂₃H₂₉N₃O₄

SMILES:

O(C)c1cc(ccc1OC)C(=O)Nc1ccc(N2CCN(CC2)C(=O)CCC)cc1

InChI:

InChI=1/C23H29N3O4/c1-4-5-22(27)26-14-12-25(13-15-26)19-9-7-18(8-10-19)24-23(28)17-6-11-20(29-2)21(16-17)30-3/h6-11,16H,4-5,12-15H2,1-3H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.098 kcal/mol

Physical Properties
Molecular Weight: 411.502 g/mol	logS: -4.32281	SlogP: 3.4048	Reactive groups: 0

Topological Properties
Globularity: 0.0275065	Sterimol/B1: 2.24927	Sterimol/B2: 2.94639	Sterimol/B3: 5.26428
Sterimol/B4: 6.55567	Sterimol/L: 23.6755

Surface and Volume Properties
Accessible surface: 725.896	Positive charged surface: 545.743	Negative charged surface: 180.153	Volume: 405
Hydrophobic surface: 605.943	Hydrophilic surface: 119.953

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.