MMsINC Database Search


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MMsINC code: MMs00357864

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

Oc1ccccc1C(=O)N\N=C(/C(C)(C)C)\C

InChI:

InChI=1/C13H18N2O2/c1-9(13(2,3)4)14-15-12(17)10-7-5-6-8-11(10)16/h5-8,16H,1-4H3,(H,15,17)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2235 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.32713	SlogP: 2.544	Reactive groups: 0

Topological Properties
Globularity: 0.0489475	Sterimol/B1: 2.34131	Sterimol/B2: 3.54999	Sterimol/B3: 3.69415
Sterimol/B4: 6.07378	Sterimol/L: 14.454

Surface and Volume Properties
Accessible surface: 476.863	Positive charged surface: 292.627	Negative charged surface: 184.235	Volume: 239.75
Hydrophobic surface: 338.977	Hydrophilic surface: 137.886

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.