MMsINC Database Search


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

MMsINC code: MMs02962530

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

Oc1ccccc1N\C(=C\C)\CC(=O)c1ccncc1

InChI:

InChI=1/C16H16N2O2/c1-2-13(18-14-5-3-4-6-15(14)19)11-16(20)12-7-9-17-10-8-12/h2-10,18-19H,11H2,1H3/b13-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8532 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -2.12115	SlogP: 3.3759	Reactive groups: 0

Topological Properties
Globularity: 0.193042	Sterimol/B1: 2.55209	Sterimol/B2: 2.98084	Sterimol/B3: 5.17973
Sterimol/B4: 7.58985	Sterimol/L: 13.5552

Surface and Volume Properties
Accessible surface: 509.487	Positive charged surface: 328.042	Negative charged surface: 181.445	Volume: 266
Hydrophobic surface: 398.932	Hydrophilic surface: 110.555

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.