MMsINC Database Search


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MMsINC code: MMs03441159

Type: Neutral
Formula: C₁₂H₁₄N₂O₂

SMILES:

O=C(N)C(=Cc1ccc(cc1)CC)C(=O)N

InChI:

InChI=1/C12H14N2O2/c1-2-8-3-5-9(6-4-8)7-10(11(13)15)12(14)16/h3-7H,2H2,1H3,(H2,13,15)(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5617 kcal/mol

Physical Properties
Molecular Weight: 218.256 g/mol	logS: -3.42011	SlogP: 0.60297	Reactive groups: 1

Topological Properties
Globularity: 0.0775589	Sterimol/B1: 2.42303	Sterimol/B2: 3.66601	Sterimol/B3: 4.01147
Sterimol/B4: 4.16387	Sterimol/L: 14.4293

Surface and Volume Properties
Accessible surface: 439.155	Positive charged surface: 273.204	Negative charged surface: 165.95	Volume: 213
Hydrophobic surface: 229.705	Hydrophilic surface: 209.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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.