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MMsINC code: MMs00473459

Type: Ionized
Formula: C₁₆H₂₁N₂O₃-

SMILES:

O=C([O-])C(NC(=O)N1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C16H22N2O3/c1-12(15(19)20)17-16(21)18-9-7-14(8-10-18)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,21)(H,19,20)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4257 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -2.85337	SlogP: 0.78907	Reactive groups: 0

Topological Properties
Globularity: 0.0632757	Sterimol/B1: 2.58951	Sterimol/B2: 2.71125	Sterimol/B3: 4.65936
Sterimol/B4: 5.06747	Sterimol/L: 17.821

Surface and Volume Properties
Accessible surface: 550.038	Positive charged surface: 350.415	Negative charged surface: 199.623	Volume: 289.5
Hydrophobic surface: 413.399	Hydrophilic surface: 136.639

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

MMs00473458
AURORAFEINCHEMIE-ZINC05277622