MMsINC Database Search


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

MMsINC code: MMs01607927

Type: Neutral
Formula: C₁₉H₂₃N₃O₅

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(OCCC)=O)C(=O)NC12CCCC2

InChI:

InChI=1/C19H23N3O5/c1-2-11-27-16(24)13-5-7-14(8-6-13)20-15(23)12-22-17(25)19(21-18(22)26)9-3-4-10-19/h5-8H,2-4,9-12H2,1H3,(H,20,23)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3888 kcal/mol

Physical Properties
Molecular Weight: 373.409 g/mol	logS: -3.89755	SlogP: 2.0565	Reactive groups: 0

Topological Properties
Globularity: 0.0384642	Sterimol/B1: 3.23837	Sterimol/B2: 3.72693	Sterimol/B3: 4.42312
Sterimol/B4: 5.71155	Sterimol/L: 21.1876

Surface and Volume Properties
Accessible surface: 664.696	Positive charged surface: 444.487	Negative charged surface: 220.21	Volume: 346.875
Hydrophobic surface: 469.42	Hydrophilic surface: 195.276

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.