MMsINC Database Search


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MMsINC code: MMs03435162

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

O=C(NCC=C)c1cc(ccc1)C(=O)NCC=C

InChI:

InChI=1/C14H16N2O2/c1-3-8-15-13(17)11-6-5-7-12(10-11)14(18)16-9-4-2/h3-7,10H,1-2,8-9H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3866 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -2.6696	SlogP: 1.5182	Reactive groups: 0

Topological Properties
Globularity: 0.0156169	Sterimol/B1: 2.25313	Sterimol/B2: 3.27175	Sterimol/B3: 3.83131
Sterimol/B4: 4.51472	Sterimol/L: 18.6653

Surface and Volume Properties
Accessible surface: 520.686	Positive charged surface: 297.362	Negative charged surface: 223.325	Volume: 249.75
Hydrophobic surface: 310.391	Hydrophilic surface: 210.295

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.