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MMsINC code: MMs02348523

Type: Ionized
Formula: C₁₃H₂₁N₂O₃+

SMILES:

Oc1cc(N)ccc1C(OCC[NH+](CC)CC)=O

InChI:

InChI=1/C13H20N2O3/c1-3-15(4-2)7-8-18-13(17)11-6-5-10(14)9-12(11)16/h5-6,9,16H,3-4,7-8,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3157 kcal/mol

Physical Properties
Molecular Weight: 253.322 g/mol	logS: -1.65346	SlogP: 0.0559	Reactive groups: 0

Topological Properties
Globularity: 0.100578	Sterimol/B1: 2.50473	Sterimol/B2: 4.05304	Sterimol/B3: 5.0615
Sterimol/B4: 5.6085	Sterimol/L: 13.9281

Surface and Volume Properties
Accessible surface: 498.507	Positive charged surface: 360.802	Negative charged surface: 137.705	Volume: 257.375
Hydrophobic surface: 315.165	Hydrophilic surface: 183.342

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02348522
NCID-ZINC01724537