MMsINC Database Search


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

MMsINC code: MMs03853217

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)c1cc(-n2cccc2)ccc1O)CO

InChI:

InChI=1/C18H21N3O5/c22-12-15(18(25)21-7-9-26-10-8-21)19-17(24)14-11-13(3-4-16(14)23)20-5-1-2-6-20/h1-6,11,15,22-23H,7-10,12H2,(H,19,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.016 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -1.48567	SlogP: 0.1324	Reactive groups: 0

Topological Properties
Globularity: 0.0536048	Sterimol/B1: 2.5421	Sterimol/B2: 3.70545	Sterimol/B3: 4.56471
Sterimol/B4: 8.94718	Sterimol/L: 16.6922

Surface and Volume Properties
Accessible surface: 609.926	Positive charged surface: 395.22	Negative charged surface: 214.706	Volume: 332.5
Hydrophobic surface: 416.059	Hydrophilic surface: 193.867

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.