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MMsINC code: MMs00473458

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=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)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8417 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.59292	SlogP: 2.12377	Reactive groups: 0

Topological Properties
Globularity: 0.0559471	Sterimol/B1: 2.50747	Sterimol/B2: 2.88594	Sterimol/B3: 4.6369
Sterimol/B4: 5.14748	Sterimol/L: 17.5794

Surface and Volume Properties
Accessible surface: 546.026	Positive charged surface: 364.043	Negative charged surface: 181.983	Volume: 288.5
Hydrophobic surface: 401.547	Hydrophilic surface: 144.479

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00473459
AURORAFEINCHEMIE-ZINC05277622