MMsINC Database Search


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MMsINC code: MMs00419705

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NC(CCC)C)c1ccccc1

InChI:

InChI=1/C16H22N2O2/c1-3-7-12(2)17-16(20)13-10-15(19)18(11-13)14-8-5-4-6-9-14/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3,(H,17,20)/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8118 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.8122	SlogP: 2.3443	Reactive groups: 0

Topological Properties
Globularity: 0.0920497	Sterimol/B1: 3.17104	Sterimol/B2: 3.56359	Sterimol/B3: 4.61177
Sterimol/B4: 5.32241	Sterimol/L: 16.7504

Surface and Volume Properties
Accessible surface: 538.482	Positive charged surface: 351.011	Negative charged surface: 187.471	Volume: 284.5
Hydrophobic surface: 433.491	Hydrophilic surface: 104.991

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