MMsINC Database Search


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

MMsINC code: MMs00919237

Type: Neutral
Formula: C₁₈H₂₅N₃O₅

SMILES:

O(C)c1cc2c(NC(=O)N(CCCC(=O)NC(CC)C)C2=O)cc1OC

InChI:

InChI=1/C18H25N3O5/c1-5-11(2)19-16(22)7-6-8-21-17(23)12-9-14(25-3)15(26-4)10-13(12)20-18(21)24/h9-11H,5-8H2,1-4H3,(H,19,22)(H,20,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7411 kcal/mol

Physical Properties
Molecular Weight: 363.414 g/mol	logS: -3.04512	SlogP: 2.3864	Reactive groups: 0

Topological Properties
Globularity: 0.0458973	Sterimol/B1: 3.53533	Sterimol/B2: 3.7703	Sterimol/B3: 4.01127
Sterimol/B4: 6.67395	Sterimol/L: 19.3609

Surface and Volume Properties
Accessible surface: 649.277	Positive charged surface: 489.833	Negative charged surface: 159.445	Volume: 345.875
Hydrophobic surface: 463.401	Hydrophilic surface: 185.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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.