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MMsINC code: MMs02902839

Type: Ionized
Formula: C₁₅H₁₇N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccccc1)C1CC1C(=O)[O-]

InChI:

InChI=1/C15H18N2O3/c18-14(12-10-13(12)15(19)20)17-8-6-16(7-9-17)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,19,20)/p-1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.937 kcal/mol

Physical Properties
Molecular Weight: 273.312 g/mol	logS: -1.64757	SlogP: -0.2788	Reactive groups: 0

Topological Properties
Globularity: 0.0507069	Sterimol/B1: 3.21083	Sterimol/B2: 3.43154	Sterimol/B3: 3.91745
Sterimol/B4: 4.73878	Sterimol/L: 17.1459

Surface and Volume Properties
Accessible surface: 504.391	Positive charged surface: 309.099	Negative charged surface: 195.292	Volume: 265.125
Hydrophobic surface: 354.226	Hydrophilic surface: 150.165

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs02902838
PUBCHEM-ZINC02571251