MMsINC Database Search


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

MMsINC code: MMs00141193

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(CC(=O)NCc1ccncc1)c1c(cccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8272 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.43853	SlogP: 2.66004	Reactive groups: 0

Topological Properties
Globularity: 0.051796	Sterimol/B1: 2.24261	Sterimol/B2: 3.51727	Sterimol/B3: 3.55968
Sterimol/B4: 7.25841	Sterimol/L: 16.2477

Surface and Volume Properties
Accessible surface: 542.47	Positive charged surface: 361.312	Negative charged surface: 181.158	Volume: 276.75
Hydrophobic surface: 468.202	Hydrophilic surface: 74.268

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.