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MMsINC code: MMs01978403

Type: Ionized
Formula: C₁₄H₁₇N₂O₃-

SMILES:

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

InChI:

InChI=1/C14H18N2O3/c17-13(6-7-14(18)19)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.523 kcal/mol

Physical Properties
Molecular Weight: 261.301 g/mol	logS: -1.54784	SlogP: -0.1347	Reactive groups: 0

Topological Properties
Globularity: 0.0385025	Sterimol/B1: 3.24094	Sterimol/B2: 3.26071	Sterimol/B3: 3.40857
Sterimol/B4: 4.55823	Sterimol/L: 17.2302

Surface and Volume Properties
Accessible surface: 499.179	Positive charged surface: 321.288	Negative charged surface: 177.891	Volume: 254
Hydrophobic surface: 357.373	Hydrophilic surface: 141.806

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01978402
IFLAB-ZINC00386704