MMsINC Database Search


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

MMsINC code: MMs01566171

Type: Neutral
Formula: C₂₃H₂₈N₂O₅

SMILES:

O(CCCC)c1ccc(cc1)C(OCC(=O)N(CC(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C23H28N2O5/c1-4-5-14-29-20-12-8-18(9-13-20)23(28)30-16-22(27)25(3)15-21(26)24-19-10-6-17(2)7-11-19/h6-13H,4-5,14-16H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.728 kcal/mol

Physical Properties
Molecular Weight: 412.486 g/mol	logS: -5.39812	SlogP: 3.42782	Reactive groups: 0

Topological Properties
Globularity: 0.0417156	Sterimol/B1: 3.41021	Sterimol/B2: 3.4713	Sterimol/B3: 4.68095
Sterimol/B4: 9.30145	Sterimol/L: 22.5342

Surface and Volume Properties
Accessible surface: 776.399	Positive charged surface: 519.89	Negative charged surface: 256.509	Volume: 407.625
Hydrophobic surface: 637.855	Hydrophilic surface: 138.544

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.