MMsINC Database Search


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

MMsINC code: MMs00818698

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

Oc1c2nc(ccc2c(cc1)C)\C=C\c1ccccc1N

InChI:

InChI=1/C18H16N2O/c1-12-6-11-17(21)18-15(12)10-9-14(20-18)8-7-13-4-2-3-5-16(13)19/h2-11,21H,19H2,1H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.162 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.20647	SlogP: 4.00142	Reactive groups: 0

Topological Properties
Globularity: 0.00369885	Sterimol/B1: 2.1338	Sterimol/B2: 2.50594	Sterimol/B3: 3.0629
Sterimol/B4: 6.15102	Sterimol/L: 16.5028

Surface and Volume Properties
Accessible surface: 523.366	Positive charged surface: 299.719	Negative charged surface: 218.336	Volume: 275.125
Hydrophobic surface: 410.674	Hydrophilic surface: 112.692

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.