MMsINC Database Search


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

MMsINC code: MMs01438566

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)NC1CCCCC1

InChI:

InChI=1/C16H21N3O4/c17-16(22)19-13-8-6-11(7-9-13)15(21)23-10-14(20)18-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,20)(H3,17,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0428 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -3.55962	SlogP: 1.7829	Reactive groups: 0

Topological Properties
Globularity: 0.022107	Sterimol/B1: 2.84143	Sterimol/B2: 3.13162	Sterimol/B3: 3.36549
Sterimol/B4: 5.4485	Sterimol/L: 20.283

Surface and Volume Properties
Accessible surface: 596.975	Positive charged surface: 410.539	Negative charged surface: 186.436	Volume: 300.375
Hydrophobic surface: 387.244	Hydrophilic surface: 209.731

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.