MMsINC Database Search


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MMsINC code: MMs01059852

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NCCCC)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C16H22N2O/c1-5-6-9-17-16(19)13-7-8-15-14(10-13)11(2)12(3)18(15)4/h7-8,10H,5-6,9H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0483 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.23298	SlogP: 3.68424	Reactive groups: 0

Topological Properties
Globularity: 0.0128936	Sterimol/B1: 2.51227	Sterimol/B2: 2.51401	Sterimol/B3: 3.96341
Sterimol/B4: 5.29877	Sterimol/L: 17.8324

Surface and Volume Properties
Accessible surface: 542.476	Positive charged surface: 374.143	Negative charged surface: 162.075	Volume: 280.25
Hydrophobic surface: 470.513	Hydrophilic surface: 71.963

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