MMsINC Database Search


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MMsINC code: MMs00442668

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

OC(=O)CCn1cc(c2c1cccc2)CN(CC)CC

InChI:

InChI=1/C16H22N2O2/c1-3-17(4-2)11-13-12-18(10-9-16(19)20)15-8-6-5-7-14(13)15/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3457 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -1.97242	SlogP: 3.4906	Reactive groups: 0

Topological Properties
Globularity: 0.114026	Sterimol/B1: 2.08969	Sterimol/B2: 2.42025	Sterimol/B3: 5.42287
Sterimol/B4: 7.67425	Sterimol/L: 15.3366

Surface and Volume Properties
Accessible surface: 533.713	Positive charged surface: 356.175	Negative charged surface: 173.61	Volume: 282
Hydrophobic surface: 377.202	Hydrophilic surface: 156.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.