MMsINC Database Search


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

MMsINC code: MMs01874631

Type: Neutral
Formula: C₁₈H₁₄N₂O₂

SMILES:

Oc1ccccc1\C=C\1/CCN2C/1=Nc1c(cccc1)C2=O

InChI:

InChI=1/C18H14N2O2/c21-16-8-4-1-5-12(16)11-13-9-10-20-17(13)19-15-7-3-2-6-14(15)18(20)22/h1-8,11,21H,9-10H2/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.718 kcal/mol

Physical Properties
Molecular Weight: 290.322 g/mol	logS: -4.03758	SlogP: 3.3653	Reactive groups: 0

Topological Properties
Globularity: 0.0386577	Sterimol/B1: 2.097	Sterimol/B2: 3.99144	Sterimol/B3: 4.41078
Sterimol/B4: 5.04233	Sterimol/L: 16.486

Surface and Volume Properties
Accessible surface: 514.471	Positive charged surface: 313.56	Negative charged surface: 200.912	Volume: 275.875
Hydrophobic surface: 414.698	Hydrophilic surface: 99.773

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.