MMsINC Database Search


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

MMsINC code: MMs00239934

Type: Neutral
Formula: C₂₁H₂₇N₃O₄

SMILES:

O(CC)c1cc(NC(=O)CC(C)C)c(OCC)cc1NC(=O)c1ncccc1

InChI:

InChI=1/C21H27N3O4/c1-5-27-18-13-17(24-21(26)15-9-7-8-10-22-15)19(28-6-2)12-16(18)23-20(25)11-14(3)4/h7-10,12-14H,5-6,11H2,1-4H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.832 kcal/mol

Physical Properties
Molecular Weight: 385.464 g/mol	logS: -4.44649	SlogP: 4.1159	Reactive groups: 0

Topological Properties
Globularity: 0.045073	Sterimol/B1: 2.23065	Sterimol/B2: 2.52429	Sterimol/B3: 4.49134
Sterimol/B4: 12.2684	Sterimol/L: 19.589

Surface and Volume Properties
Accessible surface: 721.75	Positive charged surface: 528.1	Negative charged surface: 193.65	Volume: 378.25
Hydrophobic surface: 551.938	Hydrophilic surface: 169.812

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.