MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00332765

Type: Neutral
Formula: C₂₃H₂₈N₂O₄

SMILES:

O(C)c1ccc(cc1)C(=O)C1CCN(CC1)CC(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C23H28N2O4/c1-28-20-7-3-17(4-8-20)15-24-22(26)16-25-13-11-19(12-14-25)23(27)18-5-9-21(29-2)10-6-18/h3-10,19H,11-16H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.067 kcal/mol

Physical Properties
Molecular Weight: 396.487 g/mol	logS: -3.93777	SlogP: 3.1813	Reactive groups: 0

Topological Properties
Globularity: 0.028022	Sterimol/B1: 3.0022	Sterimol/B2: 3.5006	Sterimol/B3: 4.33595
Sterimol/B4: 6.79433	Sterimol/L: 22.8882

Surface and Volume Properties
Accessible surface: 726.913	Positive charged surface: 532.617	Negative charged surface: 194.296	Volume: 395.75
Hydrophobic surface: 631.585	Hydrophilic surface: 95.328

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00332766
ASINEX-ZINC04399731