MMsINC Database Search


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MMsINC code: MMs00064008

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O=C(N1CCCCC1)c1ccc(N)cc1

InChI:

InChI=1/C12H16N2O/c13-11-6-4-10(5-7-11)12(15)14-8-2-1-3-9-14/h4-7H,1-3,8-9,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7694 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -1.90005	SlogP: 1.8949	Reactive groups: 0

Topological Properties
Globularity: 0.091898	Sterimol/B1: 2.31326	Sterimol/B2: 3.46558	Sterimol/B3: 4.27698
Sterimol/B4: 4.65189	Sterimol/L: 13.0168

Surface and Volume Properties
Accessible surface: 419.558	Positive charged surface: 298.621	Negative charged surface: 120.937	Volume: 208.75
Hydrophobic surface: 324.321	Hydrophilic surface: 95.237

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.