MMsINC Database Search


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MMsINC code: MMs01646254

Type: Neutral
Formula: C₁₆H₂₂N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)CNC(=O)COc1ccccc1)C

InChI:

InChI=1/C16H22N2O4/c1-12-9-18(10-13(2)22-12)16(20)8-17-15(19)11-21-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,17,19)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0784 kcal/mol

Physical Properties
Molecular Weight: 306.362 g/mol	logS: -2.62031	SlogP: 0.8174	Reactive groups: 0

Topological Properties
Globularity: 0.0294277	Sterimol/B1: 2.49356	Sterimol/B2: 3.29963	Sterimol/B3: 3.77852
Sterimol/B4: 5.64085	Sterimol/L: 19.1807

Surface and Volume Properties
Accessible surface: 582.087	Positive charged surface: 389.79	Negative charged surface: 192.297	Volume: 299.25
Hydrophobic surface: 436.723	Hydrophilic surface: 145.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.