MMsINC Database Search


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MMsINC code: MMs00600441

Type: Neutral
Formula: C₁₆H₂₄N₂O₂

SMILES:

O1CCCC1CNC(=O)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C16H24N2O2/c1-3-18(4-2)14-9-7-13(8-10-14)16(19)17-12-15-6-5-11-20-15/h7-10,15H,3-6,11-12H2,1-2H3,(H,17,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7107 kcal/mol

Physical Properties
Molecular Weight: 276.38 g/mol	logS: -2.80786	SlogP: 2.4416	Reactive groups: 0

Topological Properties
Globularity: 0.0454222	Sterimol/B1: 2.07187	Sterimol/B2: 2.53662	Sterimol/B3: 4.84922
Sterimol/B4: 6.80471	Sterimol/L: 16.9471

Surface and Volume Properties
Accessible surface: 554.547	Positive charged surface: 403.591	Negative charged surface: 150.956	Volume: 291.5
Hydrophobic surface: 445.969	Hydrophilic surface: 108.578

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.