MMsINC Database Search


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

MMsINC code: MMs00231187

Type: Neutral
Formula: C₂₃H₂₃N₃O₅

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)CCCN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C23H23N3O5/c27-20(10-5-11-26-22(29)16-6-1-2-7-17(16)23(26)30)24-19-9-4-3-8-18(19)21(28)25-12-14-31-15-13-25/h1-4,6-9H,5,10-15H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.356 kcal/mol

Physical Properties
Molecular Weight: 421.453 g/mol	logS: -4.34647	SlogP: 2.1739	Reactive groups: 0

Topological Properties
Globularity: 0.0450385	Sterimol/B1: 3.52124	Sterimol/B2: 4.51588	Sterimol/B3: 5.65735
Sterimol/B4: 5.68257	Sterimol/L: 19.9358

Surface and Volume Properties
Accessible surface: 707.084	Positive charged surface: 458.51	Negative charged surface: 248.574	Volume: 389.375
Hydrophobic surface: 559.238	Hydrophilic surface: 147.846

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: no related molecules available.