MMsINC Database Search


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

MMsINC code: MMs03617595

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OC)=O)C(=O)NC12CCCCC2

InChI:

InChI=1/C18H21N3O5/c1-26-15(23)12-5-7-13(8-6-12)19-14(22)11-21-16(24)18(20-17(21)25)9-3-2-4-10-18/h5-8H,2-4,9-11H2,1H3,(H,19,22)(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1236 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -3.88379	SlogP: 1.6664	Reactive groups: 0

Topological Properties
Globularity: 0.0400409	Sterimol/B1: 3.19807	Sterimol/B2: 3.25934	Sterimol/B3: 4.71708
Sterimol/B4: 5.93312	Sterimol/L: 19.5844

Surface and Volume Properties
Accessible surface: 613.435	Positive charged surface: 416.282	Negative charged surface: 197.153	Volume: 327.875
Hydrophobic surface: 447.759	Hydrophilic surface: 165.676

Pharmacophoric Properties
Hydrogen bond donors: 2	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.