MMsINC Database Search


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MMsINC code: MMs03267470

Type: Neutral
Formula: C₁₂H₁₆N₂O₂

SMILES:

Oc1ccccc1C(=O)NN=C(CC)CC

InChI:

InChI=1/C12H16N2O2/c1-3-9(4-2)13-14-12(16)10-7-5-6-8-11(10)15/h5-8,15H,3-4H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8419 kcal/mol

Physical Properties
Molecular Weight: 220.272 g/mol	logS: -2.12536	SlogP: 2.298	Reactive groups: 0

Topological Properties
Globularity: 0.046743	Sterimol/B1: 2.21834	Sterimol/B2: 3.30281	Sterimol/B3: 3.93441
Sterimol/B4: 5.59011	Sterimol/L: 14.277

Surface and Volume Properties
Accessible surface: 454.498	Positive charged surface: 281.266	Negative charged surface: 173.232	Volume: 224.25
Hydrophobic surface: 318.086	Hydrophilic surface: 136.412

Pharmacophoric Properties
Hydrogen bond donors: 2	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.