MMsINC Database Search


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MMsINC code: MMs00003756

Type: Neutral
Formula: C₁₁H₁₆N₂O₂

SMILES:

O1CC(Cc2n(cnc2)C)C(CC)C1=O

InChI:

InChI=1/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5138 kcal/mol

Physical Properties
Molecular Weight: 208.261 g/mol	logS: -1.30331	SlogP: 1.52097	Reactive groups: 0

Topological Properties
Globularity: 0.139759	Sterimol/B1: 2.56125	Sterimol/B2: 3.71371	Sterimol/B3: 4.26825
Sterimol/B4: 4.61355	Sterimol/L: 12.2547

Surface and Volume Properties
Accessible surface: 406.655	Positive charged surface: 316.721	Negative charged surface: 89.9337	Volume: 207.125
Hydrophobic surface: 304.981	Hydrophilic surface: 101.674

Pharmacophoric Properties
Hydrogen bond donors: 0	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.