MMsINC Database Search


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MMsINC code: MMs00790457

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)c1ccc(NC(=O)CC)cc1)C

InChI:

InChI=1/C16H22N2O3/c1-4-15(19)17-14-7-5-13(6-8-14)16(20)18-9-11(2)21-12(3)10-18/h5-8,11-12H,4,9-10H2,1-3H3,(H,17,19)/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.009 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.78214	SlogP: 2.2845	Reactive groups: 0

Topological Properties
Globularity: 0.0745896	Sterimol/B1: 2.22959	Sterimol/B2: 3.68611	Sterimol/B3: 4.76114
Sterimol/B4: 5.09492	Sterimol/L: 17.659

Surface and Volume Properties
Accessible surface: 540.321	Positive charged surface: 375.514	Negative charged surface: 164.806	Volume: 289.375
Hydrophobic surface: 395.015	Hydrophilic surface: 145.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.