MMsINC Database Search


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

MMsINC code: MMs00844735

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O1CCN(CC1)c1[nH]c(cc1C(=O)C)-c1ccccc1

InChI:

InChI=1/C16H18N2O2/c1-12(19)14-11-15(13-5-3-2-4-6-13)17-16(14)18-7-9-20-10-8-18/h2-6,11,17H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.86 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.0657	SlogP: 2.7209	Reactive groups: 0

Topological Properties
Globularity: 0.0776606	Sterimol/B1: 2.24906	Sterimol/B2: 3.56315	Sterimol/B3: 3.58993
Sterimol/B4: 8.82592	Sterimol/L: 13.9168

Surface and Volume Properties
Accessible surface: 510.197	Positive charged surface: 340.959	Negative charged surface: 169.237	Volume: 271.75
Hydrophobic surface: 443.451	Hydrophilic surface: 66.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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.