MMsINC Database Search


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

MMsINC code: MMs00851638

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

o1nc(c2CCCCCc12)C(=O)NCc1ccccc1

InChI:

InChI=1/C16H18N2O2/c19-16(17-11-12-7-3-1-4-8-12)15-13-9-5-2-6-10-14(13)20-18-15/h1,3-4,7-8H,2,5-6,9-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5025 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -3.70221	SlogP: 3.13984	Reactive groups: 0

Topological Properties
Globularity: 0.0557165	Sterimol/B1: 3.37616	Sterimol/B2: 3.56436	Sterimol/B3: 3.7692
Sterimol/B4: 4.4049	Sterimol/L: 16.6406

Surface and Volume Properties
Accessible surface: 513.485	Positive charged surface: 328.543	Negative charged surface: 184.942	Volume: 265.25
Hydrophobic surface: 436.22	Hydrophilic surface: 77.265

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.