MMsINC Database Search


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MMsINC code: MMs01729648

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O\N=C(\C1CCCCC1)/c1ncccc1

InChI:

InChI=1/C12H16N2O/c15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h4-5,8-10,15H,1-3,6-7H2/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9539 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.25431	SlogP: 2.8402	Reactive groups: 0

Topological Properties
Globularity: 0.158044	Sterimol/B1: 3.63677	Sterimol/B2: 3.64013	Sterimol/B3: 4.22875
Sterimol/B4: 5.95103	Sterimol/L: 11.9047

Surface and Volume Properties
Accessible surface: 417.777	Positive charged surface: 298.448	Negative charged surface: 119.329	Volume: 210
Hydrophobic surface: 346.232	Hydrophilic surface: 71.545

Pharmacophoric Properties
Hydrogen bond donors: 1	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.