MMsINC Database Search


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

MMsINC code: MMs01891906

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C)c1cc(C2(CCCC2)C#N)c(cc1OC)CC#N

InChI:

InChI=1/C16H18N2O2/c1-19-14-9-12(5-8-17)13(10-15(14)20-2)16(11-18)6-3-4-7-16/h9-10H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.436 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.64238	SlogP: 3.10524	Reactive groups: 0

Topological Properties
Globularity: 0.110143	Sterimol/B1: 3.63638	Sterimol/B2: 4.43528	Sterimol/B3: 4.90917
Sterimol/B4: 7.05369	Sterimol/L: 13.107

Surface and Volume Properties
Accessible surface: 499.553	Positive charged surface: 347.861	Negative charged surface: 151.692	Volume: 269.875
Hydrophobic surface: 368.935	Hydrophilic surface: 130.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.