MMsINC Database Search


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

MMsINC code: MMs00855444

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC1(c2c(N(C)C1=O)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C18H16N2O2/c1-11-16(12-7-3-5-9-14(12)19-11)18(22)13-8-4-6-10-15(13)20(2)17(18)21/h3-10,19,22H,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5815 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.77203	SlogP: 3.00012	Reactive groups: 0

Topological Properties
Globularity: 0.179029	Sterimol/B1: 2.51128	Sterimol/B2: 2.8258	Sterimol/B3: 5.16674
Sterimol/B4: 6.58042	Sterimol/L: 14.037

Surface and Volume Properties
Accessible surface: 494.14	Positive charged surface: 304.988	Negative charged surface: 185	Volume: 280.375
Hydrophobic surface: 406.579	Hydrophilic surface: 87.561

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.