MMsINC Database Search


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MMsINC code: MMs01977265

Type: Neutral
Formula: C₁₂H₁₆N₂O

SMILES:

O1CC(=NCC1)Nc1cc(ccc1C)C

InChI:

InChI=1/C12H16N2O/c1-9-3-4-10(2)11(7-9)14-12-8-15-6-5-13-12/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5622 kcal/mol

Physical Properties
Molecular Weight: 204.273 g/mol	logS: -2.60761	SlogP: 2.14404	Reactive groups: 0

Topological Properties
Globularity: 0.0718968	Sterimol/B1: 1.969	Sterimol/B2: 2.70506	Sterimol/B3: 3.81251
Sterimol/B4: 7.7053	Sterimol/L: 11.9828

Surface and Volume Properties
Accessible surface: 432.316	Positive charged surface: 316.481	Negative charged surface: 115.835	Volume: 212.625
Hydrophobic surface: 399.214	Hydrophilic surface: 33.102

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.