MMsINC Database Search


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

MMsINC code: MMs00704150

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(CCC)c1ccc(cc1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C17H18N2O/c1-2-11-20-15-9-7-14(8-10-15)12-19-13-18-16-5-3-4-6-17(16)19/h3-10,13H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2634 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.04585	SlogP: 4.1398	Reactive groups: 0

Topological Properties
Globularity: 0.0717924	Sterimol/B1: 3.42608	Sterimol/B2: 3.47688	Sterimol/B3: 3.83341
Sterimol/B4: 6.40183	Sterimol/L: 15.5122

Surface and Volume Properties
Accessible surface: 532.387	Positive charged surface: 345.093	Negative charged surface: 187.294	Volume: 276.125
Hydrophobic surface: 463.072	Hydrophilic surface: 69.315

Pharmacophoric Properties
Hydrogen bond donors: 0	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.