MMsINC Database Search


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

MMsINC code: MMs02626626

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

Oc1c2c(nc(c1)C)c(c1c([nH]c3c1cccc3)c2C)C

InChI:

InChI=1/C18H16N2O/c1-9-8-14(21)16-11(3)17-15(10(2)18(16)19-9)12-6-4-5-7-13(12)20-17/h4-8,20H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9631 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.38238	SlogP: 4.50016	Reactive groups: 0

Topological Properties
Globularity: 0.0134892	Sterimol/B1: 2.50997	Sterimol/B2: 2.56504	Sterimol/B3: 2.64875
Sterimol/B4: 7.07131	Sterimol/L: 14.9365

Surface and Volume Properties
Accessible surface: 491.953	Positive charged surface: 288.385	Negative charged surface: 187.91	Volume: 272.875
Hydrophobic surface: 432.732	Hydrophilic surface: 59.221

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.