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MMsINC code: MMs00482477

Type: Neutral
Formula: C₁₄H₂₀N₂O₃

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)CCCCN)C

InChI:

InChI=1/C14H20N2O3/c1-19-14(18)12(9-5-6-10-15)16-13(17)11-7-3-2-4-8-11/h2-4,7-8,12H,5-6,9-10,15H2,1H3,(H,16,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6062 kcal/mol

Physical Properties
Molecular Weight: 264.325 g/mol	logS: -2.23585	SlogP: 1.087	Reactive groups: 0

Topological Properties
Globularity: 0.0873995	Sterimol/B1: 2.15425	Sterimol/B2: 3.32036	Sterimol/B3: 3.82665
Sterimol/B4: 10.3083	Sterimol/L: 14.4577

Surface and Volume Properties
Accessible surface: 540.469	Positive charged surface: 384.868	Negative charged surface: 155.601	Volume: 265.25
Hydrophobic surface: 411.621	Hydrophilic surface: 128.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00482478
BACHEM-ZINC01640065