MMsINC Database Search


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

MMsINC code: MMs00733670

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

O=C1N(CC(=O)Nc2cc(ccc2)C=C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H14N2O3/c1-2-12-6-5-7-13(10-12)19-16(21)11-20-17(22)14-8-3-4-9-15(14)18(20)23/h2-10H,1,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2187 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -5.02785	SlogP: 2.5643	Reactive groups: 0

Topological Properties
Globularity: 0.0633152	Sterimol/B1: 2.55933	Sterimol/B2: 3.77148	Sterimol/B3: 4.32183
Sterimol/B4: 7.47803	Sterimol/L: 15.4973

Surface and Volume Properties
Accessible surface: 554.554	Positive charged surface: 293.149	Negative charged surface: 261.405	Volume: 287.625
Hydrophobic surface: 396.982	Hydrophilic surface: 157.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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.