MMsINC Database Search


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

MMsINC code: MMs02346106

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O1c2c3c(CCC(CC#N)C3(CC1)C#N)ccc2OC

InChI:

InChI=1/C16H16N2O2/c1-19-13-5-3-11-2-4-12(6-8-17)16(10-18)7-9-20-15(13)14(11)16/h3,5,12H,2,4,6-7,9H2,1H3/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5594 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -3.34593	SlogP: 2.71514	Reactive groups: 0

Topological Properties
Globularity: 0.230831	Sterimol/B1: 4.13513	Sterimol/B2: 4.60062	Sterimol/B3: 5.30087
Sterimol/B4: 5.77177	Sterimol/L: 13.0435

Surface and Volume Properties
Accessible surface: 469.845	Positive charged surface: 311.568	Negative charged surface: 158.277	Volume: 258.875
Hydrophobic surface: 329.988	Hydrophilic surface: 139.857

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.