MMsINC Database Search


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MMsINC code: MMs00841280

Type: Ionized
Formula: C₁₃H₁₇N₂O₃-

SMILES:

O=C(Nc1ccc(N(C)C)cc1)CCCC(=O)[O-]

InChI:

InChI=1/C13H18N2O3/c1-15(2)11-8-6-10(7-9-11)14-12(16)4-3-5-13(17)18/h6-9H,3-5H2,1-2H3,(H,14,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0867 kcal/mol

Physical Properties
Molecular Weight: 249.29 g/mol	logS: -1.73628	SlogP: 0.6113	Reactive groups: 0

Topological Properties
Globularity: 0.0113964	Sterimol/B1: 2.1024	Sterimol/B2: 2.37928	Sterimol/B3: 2.38215
Sterimol/B4: 5.51494	Sterimol/L: 18.1009

Surface and Volume Properties
Accessible surface: 502.164	Positive charged surface: 344.278	Negative charged surface: 157.886	Volume: 248.375
Hydrophobic surface: 357.938	Hydrophilic surface: 144.226

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

Parent related molecule:

MMs00841279
CHEMDIV-ZINC00213865