MMsINC Database Search


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MMsINC code: MMs00093095

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

OCc1nc2c(n1CCC1CCCCC1)cccc2

InChI:

InChI=1/C16H22N2O/c19-12-16-17-14-8-4-5-9-15(14)18(16)11-10-13-6-2-1-3-7-13/h4-5,8-9,13,19H,1-3,6-7,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5544 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -4.30447	SlogP: 4.0318	Reactive groups: 0

Topological Properties
Globularity: 0.0872222	Sterimol/B1: 3.06295	Sterimol/B2: 3.06393	Sterimol/B3: 3.61623
Sterimol/B4: 8.0818	Sterimol/L: 14.4971

Surface and Volume Properties
Accessible surface: 516.809	Positive charged surface: 362.208	Negative charged surface: 154.601	Volume: 271.375
Hydrophobic surface: 427.266	Hydrophilic surface: 89.543

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