MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01369366

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O=C1NC=C(C=C1)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C14H14N2O2/c1-2-10-3-6-12(7-4-10)16-14(18)11-5-8-13(17)15-9-11/h3-9H,2H2,1H3,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5764 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -3.6855	SlogP: 1.75737	Reactive groups: 0

Topological Properties
Globularity: 0.0261707	Sterimol/B1: 2.34189	Sterimol/B2: 3.17088	Sterimol/B3: 3.72936
Sterimol/B4: 4.53731	Sterimol/L: 16.6595

Surface and Volume Properties
Accessible surface: 473.266	Positive charged surface: 266.901	Negative charged surface: 206.365	Volume: 235.625
Hydrophobic surface: 332.801	Hydrophilic surface: 140.465

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.