MMsINC Database Search


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

MMsINC code: MMs00405160

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O1CCN(CC1)c1ccc(cc1C)\C=C/1\NC(=O)N(CC(OC)=O)C\1=O

InChI:

InChI=1/C18H21N3O5/c1-12-9-13(3-4-15(12)20-5-7-26-8-6-20)10-14-17(23)21(18(24)19-14)11-16(22)25-2/h3-4,9-10H,5-8,11H2,1-2H3,(H,19,24)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.812 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -3.16129	SlogP: 0.89732	Reactive groups: 1

Topological Properties
Globularity: 0.0659627	Sterimol/B1: 2.83059	Sterimol/B2: 2.89107	Sterimol/B3: 4.10488
Sterimol/B4: 8.06738	Sterimol/L: 15.5208

Surface and Volume Properties
Accessible surface: 611.077	Positive charged surface: 456.794	Negative charged surface: 154.284	Volume: 330.125
Hydrophobic surface: 447.911	Hydrophilic surface: 163.166

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.