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MMsINC code: MMs00473622

Type: Ionized
Formula: C₁₆H₁₉N₂O₃-

SMILES:

O=C(N1CCC(CC1)C(=O)[O-])C1NCc2c(C1)cccc2

InChI:

InChI=1/C16H20N2O3/c19-15(18-7-5-11(6-8-18)16(20)21)14-9-12-3-1-2-4-13(12)10-17-14/h1-4,11,14,17H,5-10H2,(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9204 kcal/mol

Physical Properties
Molecular Weight: 287.339 g/mol	logS: -1.94098	SlogP: -0.04423	Reactive groups: 0

Topological Properties
Globularity: 0.113181	Sterimol/B1: 2.69954	Sterimol/B2: 4.14365	Sterimol/B3: 4.60809
Sterimol/B4: 5.69867	Sterimol/L: 15.8579

Surface and Volume Properties
Accessible surface: 507.396	Positive charged surface: 327.525	Negative charged surface: 179.87	Volume: 275.75
Hydrophobic surface: 366.522	Hydrophilic surface: 140.874

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

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Parent related molecule:

MMs00473621
AURORAFEINCHEMIE-ZINC05306154