MMsINC Database Search


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

MMsINC code: MMs00897450

Type: Neutral
Formula: C₁₉H₂₇N₃O₅

SMILES:

O(CC)c1cc2c(NC(=O)N(CCCC(=O)NC(C)C)C2=O)cc1OCC

InChI:

InChI=1/C19H27N3O5/c1-5-26-15-10-13-14(11-16(15)27-6-2)21-19(25)22(18(13)24)9-7-8-17(23)20-12(3)4/h10-12H,5-9H2,1-4H3,(H,20,23)(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1283 kcal/mol

Physical Properties
Molecular Weight: 377.441 g/mol	logS: -3.49777	SlogP: 2.7765	Reactive groups: 0

Topological Properties
Globularity: 0.0464921	Sterimol/B1: 2.4745	Sterimol/B2: 3.79541	Sterimol/B3: 3.91174
Sterimol/B4: 9.10294	Sterimol/L: 20.4218

Surface and Volume Properties
Accessible surface: 701.369	Positive charged surface: 503.13	Negative charged surface: 198.238	Volume: 364.25
Hydrophobic surface: 465.597	Hydrophilic surface: 235.772

Pharmacophoric Properties
Hydrogen bond donors: 2	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.