MMsINC Database Search


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MMsINC code: MMs03020927

Type: Ionized
Formula: C₁₃H₂₁N₂O₃+

SMILES:

O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)C(=O)N

InChI:

InChI=1/C13H20N2O3/c1-9(2)15-7-11(16)8-18-12-5-3-10(4-6-12)13(14)17/h3-6,9,11,15-16H,7-8H2,1-2H3,(H2,14,17)/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5777 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -1.88181	SlogP: -0.503	Reactive groups: 0

Topological Properties
Globularity: 0.0295778	Sterimol/B1: 2.81654	Sterimol/B2: 3.76511	Sterimol/B3: 3.81578
Sterimol/B4: 3.87297	Sterimol/L: 17.9605

Surface and Volume Properties
Accessible surface: 526.808	Positive charged surface: 370.998	Negative charged surface: 155.811	Volume: 258.625
Hydrophobic surface: 324.364	Hydrophilic surface: 202.444

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03020926
PUBCHEM-ZINC03608397