MMsINC Database Search


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

MMsINC code: MMs02082587

Type: Neutral
Formula: C₁₆H₂₃N₃O₅

SMILES:

O(C(OCC)CNC(=O)C(=O)Nc1ccc(NC(=O)C)cc1)CC

InChI:

InChI=1/C16H23N3O5/c1-4-23-14(24-5-2)10-17-15(21)16(22)19-13-8-6-12(7-9-13)18-11(3)20/h6-9,14H,4-5,10H2,1-3H3,(H,17,21)(H,18,20)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6252 kcal/mol

Physical Properties
Molecular Weight: 337.376 g/mol	logS: -2.78942	SlogP: 1.0988	Reactive groups: 0

Topological Properties
Globularity: 0.0818559	Sterimol/B1: 2.09052	Sterimol/B2: 2.40981	Sterimol/B3: 7.03262
Sterimol/B4: 7.12059	Sterimol/L: 18.8436

Surface and Volume Properties
Accessible surface: 656.155	Positive charged surface: 444.954	Negative charged surface: 211.201	Volume: 321.5
Hydrophobic surface: 453.686	Hydrophilic surface: 202.469

Pharmacophoric Properties
Hydrogen bond donors: 3	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.