MMsINC Database Search


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

MMsINC code: MMs00076794

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C17H18N2O2/c1-13-5-4-6-15(9-13)21-11-14(20)10-19-12-18-16-7-2-3-8-17(16)19/h2-9,12,14,20H,10-11H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2224 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.81469	SlogP: 3.05102	Reactive groups: 0

Topological Properties
Globularity: 0.0656113	Sterimol/B1: 2.54348	Sterimol/B2: 3.13395	Sterimol/B3: 5.02247
Sterimol/B4: 5.78601	Sterimol/L: 17.1855

Surface and Volume Properties
Accessible surface: 551.271	Positive charged surface: 342.203	Negative charged surface: 209.068	Volume: 283.875
Hydrophobic surface: 479.81	Hydrophilic surface: 71.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.