MMsINC Database Search


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

MMsINC code: MMs00076039

Type: Neutral
Formula: C₁₆H₁₇N₃O₄

SMILES:

O=C1N(CC(=O)N2CCC(CC2)C(=O)N)C(=O)c2c1cccc2

InChI:

InChI=1/C16H17N3O4/c17-14(21)10-5-7-18(8-6-10)13(20)9-19-15(22)11-3-1-2-4-12(11)16(19)23/h1-4,10H,5-9H2,(H2,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4876 kcal/mol

Physical Properties
Molecular Weight: 315.329 g/mol	logS: -2.58873	SlogP: 0.0065	Reactive groups: 0

Topological Properties
Globularity: 0.0672401	Sterimol/B1: 3.0593	Sterimol/B2: 3.59436	Sterimol/B3: 3.67412
Sterimol/B4: 5.31615	Sterimol/L: 17.3721

Surface and Volume Properties
Accessible surface: 540.77	Positive charged surface: 339.17	Negative charged surface: 201.6	Volume: 283.875
Hydrophobic surface: 335.746	Hydrophilic surface: 205.024

Pharmacophoric Properties
Hydrogen bond donors: 1	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.