MMsINC Database Search


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

MMsINC code: MMs00482680

Type: Ionized
Formula: C₁₁H₁₆N₃O₃+

SMILES:

Oc1ccc(cc1)CC(NC(=O)C[NH3+])C(=O)N

InChI:

InChI=1/C11H15N3O3/c12-6-10(16)14-9(11(13)17)5-7-1-3-8(15)4-2-7/h1-4,9,15H,5-6,12H2,(H2,13,17)(H,14,16)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6848 kcal/mol

Physical Properties
Molecular Weight: 238.267 g/mol	logS: -1.17606	SlogP: -1.85333	Reactive groups: 0

Topological Properties
Globularity: 0.168821	Sterimol/B1: 2.42804	Sterimol/B2: 4.80537	Sterimol/B3: 5.12859
Sterimol/B4: 5.20222	Sterimol/L: 11.4517

Surface and Volume Properties
Accessible surface: 468.445	Positive charged surface: 316.009	Negative charged surface: 152.436	Volume: 227.75
Hydrophobic surface: 212.3	Hydrophilic surface: 256.145

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00482679
BACHEM-ZINC02036139