MMsINC Database Search


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MMsINC code: MMs03026689

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

OC(=O)CC(NCCc1ccccc1)C(=O)N(CC)CC

InChI:

InChI=1/C16H24N2O3/c1-3-18(4-2)16(21)14(12-15(19)20)17-11-10-13-8-6-5-7-9-13/h5-9,14,17H,3-4,10-12H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1399 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -1.78561	SlogP: 1.53037	Reactive groups: 0

Topological Properties
Globularity: 0.0886775	Sterimol/B1: 2.95777	Sterimol/B2: 4.33991	Sterimol/B3: 4.95265
Sterimol/B4: 5.6045	Sterimol/L: 16.6118

Surface and Volume Properties
Accessible surface: 565.959	Positive charged surface: 370.542	Negative charged surface: 195.417	Volume: 300.125
Hydrophobic surface: 411.458	Hydrophilic surface: 154.501

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.