MMsINC Database Search


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MMsINC code: MMs02712133

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1CCOC12CCN(CC2)C(=O)Nc1ccccc1OCC

InChI:

InChI=1/C16H22N2O4/c1-2-20-14-6-4-3-5-13(14)17-15(19)18-9-7-16(8-10-18)21-11-12-22-16/h3-6H,2,7-12H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1427 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.74225	SlogP: 2.4561	Reactive groups: 0

Topological Properties
Globularity: 0.0407237	Sterimol/B1: 2.12417	Sterimol/B2: 3.13468	Sterimol/B3: 3.50088
Sterimol/B4: 8.90752	Sterimol/L: 15.6442

Surface and Volume Properties
Accessible surface: 563.431	Positive charged surface: 430.899	Negative charged surface: 132.532	Volume: 293
Hydrophobic surface: 492.173	Hydrophilic surface: 71.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.