MMsINC Database Search


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MMsINC code: MMs00561010

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O1CCN(CC1)CC(=O)NC(Cc1ccc(O)cc1)(C)C

InChI:

InChI=1/C16H24N2O3/c1-16(2,11-13-3-5-14(19)6-4-13)17-15(20)12-18-7-9-21-10-8-18/h3-6,19H,7-12H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.382 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -2.07432	SlogP: 1.16167	Reactive groups: 0

Topological Properties
Globularity: 0.0623333	Sterimol/B1: 2.10605	Sterimol/B2: 2.77483	Sterimol/B3: 4.80449
Sterimol/B4: 5.02645	Sterimol/L: 17.8297

Surface and Volume Properties
Accessible surface: 539.004	Positive charged surface: 405.184	Negative charged surface: 133.82	Volume: 293.5
Hydrophobic surface: 417.638	Hydrophilic surface: 121.366

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00561011
CHEMBLOCK-ZINC04601866