MMsINC Database Search


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

MMsINC code: MMs02616977

Type: Ionized
Formula: C₁₆H₂₁N₂O₄-

SMILES:

O(C(C)(C)C)C(=O)N1CC(CC1C(=O)[O-])Cc1ccncc1

InChI:

InChI=1/C16H22N2O4/c1-16(2,3)22-15(21)18-10-12(9-13(18)14(19)20)8-11-4-6-17-7-5-11/h4-7,12-13H,8-10H2,1-3H3,(H,19,20)/p-1/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3382 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -1.97003	SlogP: 0.99957	Reactive groups: 0

Topological Properties
Globularity: 0.136633	Sterimol/B1: 2.582	Sterimol/B2: 4.78957	Sterimol/B3: 4.94266
Sterimol/B4: 7.15058	Sterimol/L: 13.3708

Surface and Volume Properties
Accessible surface: 555.4	Positive charged surface: 374.38	Negative charged surface: 181.021	Volume: 295.625
Hydrophobic surface: 392.961	Hydrophilic surface: 162.439

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs02616976
PEPTECH-ZINC04222937