MMsINC Database Search


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

MMsINC code: MMs03452892

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1ncccc1C

InChI:

InChI=1/C16H18N2O2/c1-12-4-3-11-17-16(12)18-15(19)10-7-13-5-8-14(20-2)9-6-13/h3-6,8-9,11H,7,10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1999 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.56223	SlogP: 2.96989	Reactive groups: 0

Topological Properties
Globularity: 0.0443265	Sterimol/B1: 2.08865	Sterimol/B2: 3.62819	Sterimol/B3: 3.80479
Sterimol/B4: 6.65619	Sterimol/L: 18.2686

Surface and Volume Properties
Accessible surface: 541.692	Positive charged surface: 377.41	Negative charged surface: 164.282	Volume: 274.125
Hydrophobic surface: 481.508	Hydrophilic surface: 60.184

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