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MMsINC code: MMs02674865

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)C1CCCCC1C(=O)Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C16H22N2O3/c1-18(2)12-9-7-11(8-10-12)17-15(19)13-5-3-4-6-14(13)16(20)21/h7-10,13-14H,3-6H2,1-2H3,(H,17,19)(H,20,21)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3851 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.606	SlogP: 2.5821	Reactive groups: 0

Topological Properties
Globularity: 0.0620773	Sterimol/B1: 2.44799	Sterimol/B2: 3.99858	Sterimol/B3: 4.66842
Sterimol/B4: 5.10825	Sterimol/L: 16.555

Surface and Volume Properties
Accessible surface: 534.518	Positive charged surface: 404.261	Negative charged surface: 130.257	Volume: 286.375
Hydrophobic surface: 434.877	Hydrophilic surface: 99.641

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

MMs02674866
PUBCHEM-ZINC00398718